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CHEMSTAR-ZINC04122193

 MMsINC code: MMs01107017
Type: Neutral
Formula: C31H31N3O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C31H31N3O2/c35-31(27-12-7-13-30(22-27)36-24-26-10-5-2-6-11-26)32-28-14-16-29(17-15-28)34-20-18-33(19-21-34)23-25-8-3-1-4-9-25/h1-17,22H,18-21,23-24H2,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.608 g/mol  logS: -6.91519  SlogP: 6.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262512  Sterimol/B1: 2.93242  Sterimol/B2: 5.0175  Sterimol/B3: 5.31167
  Sterimol/B4: 5.47926  Sterimol/L: 26.2544 
 
 Surface and Volume Properties
  Accessible surface: 848.058  Positive charged surface: 525.676  Negative charged surface: 322.381  Volume: 483.125
  Hydrophobic surface: 782  Hydrophilic surface: 66.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01107018
CHEMSTAR-ZINC04122193