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NCID-ZINC01759733

 MMsINC code: MMs02366645
Type: Neutral
Formula: C27H32N2O2
SMILES:   OC(C(=O)N(Cc1ccccc1)CCN(CC)CC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H32N2O2/c1-3-28(4-2)20-21-29(22-23-14-8-5-9-15-23)26(30)27(31,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,31H,3-4,20-22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.31059  SlogP: 4.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381923  Sterimol/B1: 2.6603  Sterimol/B2: 6.5518  Sterimol/B3: 7.44099
  Sterimol/B4: 7.99017  Sterimol/L: 14.5527 
 
 Surface and Volume Properties
  Accessible surface: 695.543  Positive charged surface: 438.687  Negative charged surface: 256.856  Volume: 436.625
  Hydrophobic surface: 625.689  Hydrophilic surface: 69.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02366646
NCID-ZINC01759733