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ENAMINE-ZINC03451063

 MMsINC code: MMs01450634
Type: Tautomer
Formula: C19H20N2O3
SMILES:   o1c2c(cc1C(=O)NCC(N1CCCC1)c1occc1)cccc2
InChI:   InChI=1/C19H20N2O3/c22-19(18-12-14-6-1-2-7-16(14)24-18)20-13-15(17-8-5-11-23-17)21-9-3-4-10-21/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.099  SlogP: 3.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504078  Sterimol/B1: 3.21501  Sterimol/B2: 3.75413  Sterimol/B3: 4.39346
  Sterimol/B4: 5.40883  Sterimol/L: 17.4373 
 
 Surface and Volume Properties
  Accessible surface: 588.619  Positive charged surface: 367.215  Negative charged surface: 215.475  Volume: 316.75
  Hydrophobic surface: 536.493  Hydrophilic surface: 52.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01450633
ENAMINE-ZINC03451063