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IFLAB-ZINC00072048

 MMsINC code: MMs01972820
Type: Tautomer
Formula: C23H23N3
SMILES:   [nH]1c2c(cccc2)c(C(Nc2nccc(c2)C)c2ccc(cc2)C)c1C
InChI:   InChI=1/C23H23N3/c1-15-8-10-18(11-9-15)23(26-21-14-16(2)12-13-24-21)22-17(3)25-20-7-5-4-6-19(20)22/h4-14,23,25H,1-3H3,(H,24,26)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.458 g/mol  logS: -5.32139  SlogP: 5.78516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340922  Sterimol/B1: 2.01896  Sterimol/B2: 4.40117  Sterimol/B3: 5.75823
  Sterimol/B4: 9.80218  Sterimol/L: 14.9085 
 
 Surface and Volume Properties
  Accessible surface: 625.762  Positive charged surface: 383.308  Negative charged surface: 239.205  Volume: 358.5
  Hydrophobic surface: 568.206  Hydrophilic surface: 57.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01972819
IFLAB-ZINC00072048