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PUBCHEM-ZINC03216491

 MMsINC code: MMs03008238
Type: Neutral
Formula: C30H25N3O2
SMILES:   Oc1ccc(N2CCN(CC2)C(=O)c2cc(nc3c2cccc3)-c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C30H25N3O2/c34-23-14-12-22(13-15-23)32-16-18-33(19-17-32)30(35)27-20-29(31-28-11-4-3-9-26(27)28)25-10-5-7-21-6-1-2-8-24(21)25/h1-15,20,34H,16-19H2

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Potential Energy
Epot(MMFF94)=205.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.549 g/mol  logS: -7.79526  SlogP: 5.723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161553  Sterimol/B1: 2.66968  Sterimol/B2: 2.87586  Sterimol/B3: 7.16607
  Sterimol/B4: 10.1591  Sterimol/L: 17.298 
 
 Surface and Volume Properties
  Accessible surface: 744.659  Positive charged surface: 436.036  Negative charged surface: 290.011  Volume: 447.875
  Hydrophobic surface: 645.307  Hydrophilic surface: 99.352
 
 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: no related molecules available.