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ENAMINE-ZINC03547617

 MMsINC code: MMs01501619
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NCC1([NH+]2CCCCC2)CCCCC1)C
InChI:   InChI=1/C22H30N4O2/c1-25-21(28)18-11-5-4-10-17(18)19(24-25)20(27)23-16-22(12-6-2-7-13-22)26-14-8-3-9-15-26/h4-5,10-11H,2-3,6-9,12-16H2,1H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.35682  SlogP: 1.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210424  Sterimol/B1: 2.21576  Sterimol/B2: 3.70693  Sterimol/B3: 6.78341
  Sterimol/B4: 7.2528  Sterimol/L: 15.5187 
 
 Surface and Volume Properties
  Accessible surface: 617.552  Positive charged surface: 464.26  Negative charged surface: 153.291  Volume: 387
  Hydrophobic surface: 539.753  Hydrophilic surface: 77.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01501618
ENAMINE-ZINC03547617