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PUBCHEM-ZINC02047484

 MMsINC code: MMs02865407
Type: Ionized
Formula: C23H24N3O2+
SMILES:   O(C1CCCC1)c1cc(NC(=O)c2cc3c(cc(cc3)C(=[NH2+])N)cc2)ccc1
InChI:   InChI=1/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -6.66754  SlogP: 2.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245003  Sterimol/B1: 2.097  Sterimol/B2: 2.45298  Sterimol/B3: 4.60898
  Sterimol/B4: 6.89576  Sterimol/L: 21.7995 
 
 Surface and Volume Properties
  Accessible surface: 679.804  Positive charged surface: 450.595  Negative charged surface: 220.735  Volume: 370.5
  Hydrophobic surface: 512.075  Hydrophilic surface: 167.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02865406
PUBCHEM-ZINC02047484