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CHEMDIV-ZINC04572074

 MMsINC code: MMs00938169
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O(CC)c1ccc(cc1)C(=O)Nc1cc2c(nc(N3CC[NH+](CC3)CC)cc2C)cc1
InChI:   InChI=1/C25H30N4O2/c1-4-28-12-14-29(15-13-28)24-16-18(3)22-17-20(8-11-23(22)27-24)26-25(30)19-6-9-21(10-7-19)31-5-2/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.38314  SlogP: 2.91902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245733  Sterimol/B1: 2.28501  Sterimol/B2: 2.72643  Sterimol/B3: 5.29364
  Sterimol/B4: 7.29865  Sterimol/L: 24.3963 
 
 Surface and Volume Properties
  Accessible surface: 766.569  Positive charged surface: 547.18  Negative charged surface: 213.982  Volume: 430.375
  Hydrophobic surface: 621.597  Hydrophilic surface: 144.972
 
 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:


MMs00938168
CHEMDIV-ZINC04572074