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PUBCHEM-ZINC06124417

 MMsINC code: MMs03549438
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C25H29N3O2/c1-2-19-8-10-20(11-9-19)24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.89501  SlogP: 3.91627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213875  Sterimol/B1: 2.41604  Sterimol/B2: 2.50304  Sterimol/B3: 3.95026
  Sterimol/B4: 13.3708  Sterimol/L: 18.2858 
 
 Surface and Volume Properties
  Accessible surface: 741.03  Positive charged surface: 513.976  Negative charged surface: 216.696  Volume: 410.125
  Hydrophobic surface: 646.496  Hydrophilic surface: 94.534
 
 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


MMs03549439
PUBCHEM-ZINC06124417