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IBS-ZINC06623972

 MMsINC code: MMs01957886
Type: Neutral
Formula: C20H19N3O2
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C20H19N3O2/c1-23-17-6-4-3-5-15(17)20(19(23)24)18-13(9-10-21-20)14-11-12(25-2)7-8-16(14)22-18/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)=101.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -3.81529  SlogP: 2.85367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152872  Sterimol/B1: 2.16763  Sterimol/B2: 4.55938  Sterimol/B3: 5.46873
  Sterimol/B4: 7.21004  Sterimol/L: 15.6505 
 
 Surface and Volume Properties
  Accessible surface: 561.743  Positive charged surface: 395.864  Negative charged surface: 160.275  Volume: 318.25
  Hydrophobic surface: 494.252  Hydrophilic surface: 67.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01957887
IBS-ZINC06623972