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ENAMINE-ZINC06564864

 MMsINC code: MMs01675059
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(Cc1nc2c(n1CC(=O)N(C)C1CCCCC1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C27H29N3O2/c1-29(22-11-3-2-4-12-22)27(31)18-30-25-14-8-7-13-24(25)28-26(30)19-32-23-16-15-20-9-5-6-10-21(20)17-23/h5-10,13-17,22H,2-4,11-12,18-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -6.76429  SlogP: 6.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132107  Sterimol/B1: 1.969  Sterimol/B2: 5.95308  Sterimol/B3: 6.38533
  Sterimol/B4: 8.61051  Sterimol/L: 17.8214 
 
 Surface and Volume Properties
  Accessible surface: 734.208  Positive charged surface: 467.238  Negative charged surface: 257.501  Volume: 431.125
  Hydrophobic surface: 685.75  Hydrophilic surface: 48.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.