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CHEMDIV-ZINC07000507

 MMsINC code: MMs01069354
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(Nc1cc(ccc1C)C)c1cnn(c1C1CC[NH2+]CC1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H32N4O/c1-17(2)20-7-9-22(10-8-20)30-25(21-11-13-27-14-12-21)23(16-28-30)26(31)29-24-15-18(3)5-6-19(24)4/h5-10,15-17,21,27H,11-14H2,1-4H3,(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -6.00497  SlogP: 4.30564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473551  Sterimol/B1: 3.65652  Sterimol/B2: 3.70829  Sterimol/B3: 4.36716
  Sterimol/B4: 7.42118  Sterimol/L: 20.169 
 
 Surface and Volume Properties
  Accessible surface: 734.729  Positive charged surface: 520.316  Negative charged surface: 214.414  Volume: 437
  Hydrophobic surface: 638.486  Hydrophilic surface: 96.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01069353
CHEMDIV-ZINC07000507