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PUBCHEM-ZINC06424635

 MMsINC code: MMs03724290
Type: Ionized
Formula: C23H26N4O+2
SMILES:   O=C(Nc1cc2c(C[NH2+]CC2CC)cc1)c1cc2c(cc(cc2)C(=[NH2+])N)cc1
InChI:   InChI=1/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -6.27821  SlogP: 1.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183084  Sterimol/B1: 2.41279  Sterimol/B2: 2.93344  Sterimol/B3: 3.27422
  Sterimol/B4: 8.44276  Sterimol/L: 20.597 
 
 Surface and Volume Properties
  Accessible surface: 681.271  Positive charged surface: 471.787  Negative charged surface: 199.522  Volume: 379.125
  Hydrophobic surface: 447.78  Hydrophilic surface: 233.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs03724289
PUBCHEM-ZINC06424635