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IBS-ZINC05207887

 MMsINC code: MMs01930770
Type: Ionized
Formula: C23H31N6O+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ncccc1)C(C)C
InChI:   InChI=1/C23H30N6O/c1-17(2)23(30)25-18-7-8-20-19(16-18)26-22(27(20)3)9-11-28-12-14-29(15-13-28)21-6-4-5-10-24-21/h4-8,10,16-17H,9,11-15H2,1-3H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -2.97564  SlogP: 1.86957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353611  Sterimol/B1: 2.70159  Sterimol/B2: 3.70738  Sterimol/B3: 4.85874
  Sterimol/B4: 7.65416  Sterimol/L: 22.6783 
 
 Surface and Volume Properties
  Accessible surface: 755.178  Positive charged surface: 566.133  Negative charged surface: 189.045  Volume: 419.125
  Hydrophobic surface: 611.789  Hydrophilic surface: 143.389
 
 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:


MMs01930769
IBS-ZINC05207887