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ENAMINE-ZINC03331870

MMsINC code: MMs01377249

Type: Ionized
Formula: C20H23N4O2+
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC([NH+](C)C)c1ccccc1
InChI:   InChI=1/C20H22N4O2/c1-23(2)18(15-8-4-3-5-9-15)12-21-19(25)13-24-14-22-17-11-7-6-10-16(17)20(24)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,25)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -3.79571  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116822  Sterimol/B1: 2.51345  Sterimol/B2: 4.19728  Sterimol/B3: 5.97611
  Sterimol/B4: 6.20389  Sterimol/L: 16.4013 
 
 Surface and Volume Properties
  Accessible surface: 591.735  Positive charged surface: 399.399  Negative charged surface: 192.337  Volume: 354.5
  Hydrophobic surface: 460.577  Hydrophilic surface: 131.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01377248
ENAMINE-ZINC03331870