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ENAMINE-ZINC06105439

 MMsINC code: MMs01656284
Type: Neutral
Formula: C20H24N5O3+
SMILES:   O=C1N(CC(=O)NC)C(=O)N(c2[nH+]cn(c12)C1CCCC1)Cc1ccccc1
InChI:   InChI=1/C20H23N5O3/c1-21-16(26)12-24-19(27)17-18(22-13-25(17)15-9-5-6-10-15)23(20(24)28)11-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,21,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -3.56033  SlogP: 2.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140032  Sterimol/B1: 3.08775  Sterimol/B2: 4.86871  Sterimol/B3: 4.93457
  Sterimol/B4: 8.78314  Sterimol/L: 15.0866 
 
 Surface and Volume Properties
  Accessible surface: 644.581  Positive charged surface: 471  Negative charged surface: 173.581  Volume: 364.75
  Hydrophobic surface: 499.735  Hydrophilic surface: 144.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01656285
ENAMINE-ZINC06105439