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CHEMDIV-ZINC03585461

 MMsINC code: MMs00910992
Type: Ionized
Formula: C25H33N4O+
SMILES:   O=C(NCC[NH+](CCCC)C)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C25H32N4O/c1-5-6-12-29(4)13-11-26-25(30)22-17-24(28-23-10-8-7-9-21(22)23)27-20-15-18(2)14-19(3)16-20/h7-10,14-17H,5-6,11-13H2,1-4H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -5.91667  SlogP: 3.63984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277333  Sterimol/B1: 2.54288  Sterimol/B2: 3.75512  Sterimol/B3: 4.59312
  Sterimol/B4: 10.1548  Sterimol/L: 21.2454 
 
 Surface and Volume Properties
  Accessible surface: 783.898  Positive charged surface: 547.214  Negative charged surface: 232.96  Volume: 435.875
  Hydrophobic surface: 648.757  Hydrophilic surface: 135.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00910991
CHEMDIV-ZINC03585461