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PUBCHEM-ZINC03539361

 MMsINC code: MMs03016241
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(C)c1ccc(N2CCN(CC2)CC(=O)Nc2ccc(cc2)C(CC)C)cc1
InChI:   InChI=1/C24H31N3O2/c1-4-18(2)20-5-9-22(10-6-20)25-24(29)17-26-13-15-27(16-14-26)23-11-7-21(8-12-23)19(3)28/h5-12,18H,4,13-17H2,1-3H3,(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.6873  SlogP: 4.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319795  Sterimol/B1: 2.23989  Sterimol/B2: 3.21369  Sterimol/B3: 3.95603
  Sterimol/B4: 7.71569  Sterimol/L: 22.6635 
 
 Surface and Volume Properties
  Accessible surface: 718.884  Positive charged surface: 492.176  Negative charged surface: 226.708  Volume: 404.125
  Hydrophobic surface: 587.155  Hydrophilic surface: 131.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03016242
PUBCHEM-ZINC03539361