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ENAMINE-ZINC05938863

 MMsINC code: MMs01647908
Type: Neutral
Formula: C27H31N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31N3O2/c1-32-25-14-12-22(13-15-25)20-28-26(31)21-29-16-18-30(19-17-29)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-21H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -5.06181  SlogP: 4.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429538  Sterimol/B1: 3.83597  Sterimol/B2: 4.03619  Sterimol/B3: 4.4349
  Sterimol/B4: 7.14456  Sterimol/L: 21.975 
 
 Surface and Volume Properties
  Accessible surface: 770.128  Positive charged surface: 537.112  Negative charged surface: 233.016  Volume: 441.25
  Hydrophobic surface: 712.471  Hydrophilic surface: 57.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01647909
ENAMINE-ZINC05938863