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ENAMINE-ZINC03417740

 MMsINC code: MMs01429991
Type: Ionized
Formula: C19H23N4O3+
SMILES:   O1c2cc(NC(=O)C([NH+]3CCN(CC3)c3ncccc3)C)ccc2OC1
InChI:   InChI=1/C19H22N4O3/c1-14(19(24)21-15-5-6-16-17(12-15)26-13-25-16)22-8-10-23(11-9-22)18-4-2-3-7-20-18/h2-7,12,14H,8-11,13H2,1H3,(H,21,24)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -2.66649  SlogP: 0.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040989  Sterimol/B1: 2.26902  Sterimol/B2: 2.35876  Sterimol/B3: 4.96365
  Sterimol/B4: 6.74283  Sterimol/L: 19.7723 
 
 Surface and Volume Properties
  Accessible surface: 623.348  Positive charged surface: 452.812  Negative charged surface: 170.536  Volume: 344.5
  Hydrophobic surface: 488.116  Hydrophilic surface: 135.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01429989
ENAMINE-ZINC03417740