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CHEMBRIDGE-ZINC01763656

 MMsINC code: MMs00695689
Type: Ionized
Formula: C25H31N4O+
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCC[NH2+]C1CCCCC1
InChI:   InChI=1/C25H30N4O/c1-30-21-14-12-19(13-15-21)24-18-29-23-11-6-5-10-22(23)27-25(29)28(24)17-7-16-26-20-8-3-2-4-9-20/h5-6,10-15,18,20,26H,2-4,7-9,16-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.94844  SlogP: 4.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712259  Sterimol/B1: 2.45362  Sterimol/B2: 3.00755  Sterimol/B3: 4.44211
  Sterimol/B4: 14.1954  Sterimol/L: 18.3996 
 
 Surface and Volume Properties
  Accessible surface: 749.249  Positive charged surface: 548.467  Negative charged surface: 200.781  Volume: 417.75
  Hydrophobic surface: 679.085  Hydrophilic surface: 70.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00695688
CHEMBRIDGE-ZINC01763656