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PUBCHEM-ZINC05650134

 MMsINC code: MMs03336322
Type: Neutral
Formula: C25H35N3O2
SMILES:   O1CCN(CC1)CC(NC(=O)C(c1ccccc1)c1ccccc1)CN(CC)CC
InChI:   InChI=1/C25H35N3O2/c1-3-27(4-2)19-23(20-28-15-17-30-18-16-28)26-25(29)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,23-24H,3-4,15-20H2,1-2H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -3.97662  SlogP: 2.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331998  Sterimol/B1: 2.67362  Sterimol/B2: 3.16888  Sterimol/B3: 6.98222
  Sterimol/B4: 9.69243  Sterimol/L: 13.5441 
 
 Surface and Volume Properties
  Accessible surface: 671.326  Positive charged surface: 488.537  Negative charged surface: 182.789  Volume: 433.125
  Hydrophobic surface: 607.046  Hydrophilic surface: 64.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03336323
PUBCHEM-ZINC05650134