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VITASM-ZINC04749266

 MMsINC code: MMs03964713
Type: Neutral
Formula: C25H23N3O
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1n(c2c(cc(cc2)C)c1)C
InChI:   InChI=1/C25H23N3O/c1-4-28-22-8-6-5-7-19(22)20-15-18(10-12-23(20)28)26-25(29)24-14-17-13-16(2)9-11-21(17)27(24)3/h5-15H,4H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.479 g/mol  logS: -6.52342  SlogP: 6.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244097  Sterimol/B1: 2.26624  Sterimol/B2: 2.36571  Sterimol/B3: 4.27902
  Sterimol/B4: 8.07908  Sterimol/L: 20.1278 
 
 Surface and Volume Properties
  Accessible surface: 661.978  Positive charged surface: 385.865  Negative charged surface: 259.227  Volume: 384.875
  Hydrophobic surface: 602.556  Hydrophilic surface: 59.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.