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IFLAB-ZINC04314946

 MMsINC code: MMs02039090
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H21N3O/c27-23(19-10-9-16-5-1-2-6-18(16)15-19)26-13-11-17(12-14-26)22-24-20-7-3-4-8-21(20)25-22/h1-10,15,17H,11-14H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.81073  SlogP: 4.7359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992027  Sterimol/B1: 2.20302  Sterimol/B2: 4.0929  Sterimol/B3: 4.31328
  Sterimol/B4: 7.48132  Sterimol/L: 18.1264 
 
 Surface and Volume Properties
  Accessible surface: 619.219  Positive charged surface: 370.011  Negative charged surface: 240.339  Volume: 349.875
  Hydrophobic surface: 549.617  Hydrophilic surface: 69.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.