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PUBCHEM-ZINC04382403

 MMsINC code: MMs03118203
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(=O)NCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H29N3O3/c1-5-6-9-24-22(27)14-20(17-11-18(28-3)13-19(12-17)29-4)21-15-25-23-16(2)8-7-10-26(21)23/h7-8,10-13,15,20H,5-6,9,14H2,1-4H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -3.66253  SlogP: 4.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119135  Sterimol/B1: 2.43757  Sterimol/B2: 4.52635  Sterimol/B3: 4.81633
  Sterimol/B4: 11.0144  Sterimol/L: 18.536 
 
 Surface and Volume Properties
  Accessible surface: 717.341  Positive charged surface: 548.532  Negative charged surface: 168.808  Volume: 396.75
  Hydrophobic surface: 634.52  Hydrophilic surface: 82.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.