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ENAMINE-ZINC04485150

 MMsINC code: MMs01541338
Type: Neutral
Formula: C20H19N4O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)N(CCC#N)c1ccc(cc1)C
InChI:   InChI=1/C20H18N4O3/c1-15-6-8-16(9-7-15)24(12-4-10-21)19(25)14-27-20(26)17-13-23-11-3-2-5-18(23)22-17/h2-3,5-9,11,13H,4,12,14H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=73.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.397 g/mol  logS: -3.74963  SlogP: 2.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170456  Sterimol/B1: 2.15949  Sterimol/B2: 2.95045  Sterimol/B3: 2.95727
  Sterimol/B4: 10.3143  Sterimol/L: 19.2105 
 
 Surface and Volume Properties
  Accessible surface: 650.557  Positive charged surface: 416.694  Negative charged surface: 233.864  Volume: 350.625
  Hydrophobic surface: 425.645  Hydrophilic surface: 224.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules


MMs01541339
ENAMINE-ZINC04485150