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IBS-ZINC06624207

 MMsINC code: MMs01958207
Type: Neutral
Formula: C20H19N3O
SMILES:   O=C1N(c2c(cccc2)C12NCCc1c2[nH]c2c1cc(cc2)C)C
InChI:   InChI=1/C20H19N3O/c1-12-7-8-16-14(11-12)13-9-10-21-20(18(13)22-16)15-5-3-4-6-17(15)23(2)19(20)24/h3-8,11,21-22H,9-10H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.392 g/mol  logS: -4.23883  SlogP: 3.15349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171166  Sterimol/B1: 3.99241  Sterimol/B2: 4.50273  Sterimol/B3: 4.74719
  Sterimol/B4: 5.9288  Sterimol/L: 14.5208 
 
 Surface and Volume Properties
  Accessible surface: 554.789  Positive charged surface: 365.544  Negative charged surface: 183.337  Volume: 311.5
  Hydrophobic surface: 496.259  Hydrophilic surface: 58.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01958208
IBS-ZINC06624207