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NCID-ZINC04773781

 MMsINC code: MMs02403484
Type: Neutral
Formula: C27H30N2O4
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(NC(CCCN(CC)CC)C)ccc3)c(O)c2c1cccc2
InChI:   InChI=1/C27H30N2O4/c1-4-29(5-2)15-9-10-16(3)28-20-14-8-13-19-21(20)27(33)23-22(26(19)32)24(30)17-11-6-7-12-18(17)25(23)31/h6-8,11-14,16,28,30-31H,4-5,9-10,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.547 g/mol  logS: -6.1185  SlogP: 4.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947016  Sterimol/B1: 2.43194  Sterimol/B2: 5.77761  Sterimol/B3: 5.81256
  Sterimol/B4: 7.62094  Sterimol/L: 17.3175 
 
 Surface and Volume Properties
  Accessible surface: 739.016  Positive charged surface: 489.699  Negative charged surface: 238.953  Volume: 436
  Hydrophobic surface: 550.419  Hydrophilic surface: 188.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02403485
NCID-ZINC04773781