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ENAMINE-ZINC06553440

 MMsINC code: MMs01673070
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)NCCN(CC)CC)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C27H31N3O2/c1-3-30(4-2)19-18-28-26(31)22-14-16-24(17-15-22)29-27(32)25-13-9-8-12-23(25)20-21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.16969  SlogP: 4.60127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351791  Sterimol/B1: 2.53557  Sterimol/B2: 3.48901  Sterimol/B3: 6.01118
  Sterimol/B4: 7.13376  Sterimol/L: 23.5885 
 
 Surface and Volume Properties
  Accessible surface: 790.022  Positive charged surface: 503.686  Negative charged surface: 286.336  Volume: 439.75
  Hydrophobic surface: 674.939  Hydrophilic surface: 115.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01673071
ENAMINE-ZINC06553440