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CHEMDIV-ZINC04686172

 MMsINC code: MMs00941955
Type: Ionized
Formula: C23H35N4O2+
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCC[NH+]1CCCCC1CC)cccc2
InChI:   InChI=1/C23H34N4O2/c1-2-19-10-5-6-14-26(19)16-8-13-24-22(28)18-9-7-15-27(17-18)23-25-20-11-3-4-12-21(20)29-23/h3-4,11-12,18-19H,2,5-10,13-17H2,1H3,(H,24,28)/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -4.38387  SlogP: 2.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649948  Sterimol/B1: 2.13106  Sterimol/B2: 4.70866  Sterimol/B3: 6.90184
  Sterimol/B4: 7.71151  Sterimol/L: 19.7655 
 
 Surface and Volume Properties
  Accessible surface: 733.888  Positive charged surface: 568.268  Negative charged surface: 165.621  Volume: 417.25
  Hydrophobic surface: 617.535  Hydrophilic surface: 116.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00941954
CHEMDIV-ZINC04686172