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ENAMINE-ZINC03414780

MMsINC code: MMs01428190

Type: Ionized
Formula: C20H25N4O2+
SMILES:   O=C(NNC(=O)CN1CC[NH+](CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C20H24N4O2/c25-19(21-22-20(26)18-9-5-2-6-10-18)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,25)(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -3.50363  SlogP: 0.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659584  Sterimol/B1: 2.47717  Sterimol/B2: 3.32986  Sterimol/B3: 4.62968
  Sterimol/B4: 9.01516  Sterimol/L: 18.2547 
 
 Surface and Volume Properties
  Accessible surface: 660.25  Positive charged surface: 429.02  Negative charged surface: 231.23  Volume: 360
  Hydrophobic surface: 540.938  Hydrophilic surface: 119.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01428189
ENAMINE-ZINC03414780