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CHEMDIV-ZINC05055344

 MMsINC code: MMs00984349
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(N1CCN(CC1)Cc1ccccc1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C24H27N3O/c28-24(23(26-13-7-8-14-26)19-21-9-3-1-4-10-21)27-17-15-25(16-18-27)20-22-11-5-2-6-12-22/h1-14,23H,15-20H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -3.43269  SlogP: 3.97817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141188  Sterimol/B1: 2.86249  Sterimol/B2: 3.68448  Sterimol/B3: 6.16387
  Sterimol/B4: 7.35794  Sterimol/L: 16.8651 
 
 Surface and Volume Properties
  Accessible surface: 651.376  Positive charged surface: 424.505  Negative charged surface: 226.87  Volume: 389
  Hydrophobic surface: 611.019  Hydrophilic surface: 40.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00984350
CHEMDIV-ZINC05055344