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PUBCHEM-ZINC04158049

 MMsINC code: MMs03094918
Type: Neutral
Formula: C30H29N5O4
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCC(N2c3c(NC2=O)cccc3)CC1)c1n2c(nc1
)C=CC=C2C
InChI:   InChI=1/C30H29N5O4/c1-19-5-4-8-28-31-17-25(34(19)28)22(20-9-10-26-27(15-20)39-18-38-26)16-29(36)33-13-11-21(12-14-33)35-24-7-3-2-6-23(24)32-30(35)37/h2-10,15,17,21-22H,11-14,16,18H2,1H3,(H,32,37)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.593 g/mol  logS: -5.11829  SlogP: 5.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828075  Sterimol/B1: 2.51724  Sterimol/B2: 5.40691  Sterimol/B3: 6.0505
  Sterimol/B4: 7.82748  Sterimol/L: 21.0577 
 
 Surface and Volume Properties
  Accessible surface: 787.221  Positive charged surface: 507.44  Negative charged surface: 279.781  Volume: 487.25
  Hydrophobic surface: 632.134  Hydrophilic surface: 155.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.