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CHEMDIV-ZINC05150818

 MMsINC code: MMs00992988
Type: Ionized
Formula: C25H34N5O+
SMILES:   O=C(NCCC[NH+]1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C25H33N5O/c1-18-22(12-13-23(31)26-14-9-17-29-15-7-8-16-29)19(2)27-25-24(18)20(3)28-30(25)21-10-5-4-6-11-21/h4-6,10-11H,7-9,12-17H2,1-3H3,(H,26,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -5.18226  SlogP: 2.46333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554563  Sterimol/B1: 2.95537  Sterimol/B2: 3.60084  Sterimol/B3: 5.13788
  Sterimol/B4: 8.23336  Sterimol/L: 23.5283 
 
 Surface and Volume Properties
  Accessible surface: 780.518  Positive charged surface: 548.072  Negative charged surface: 226.476  Volume: 439.5
  Hydrophobic surface: 692.304  Hydrophilic surface: 88.214
 
 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:


MMs00992987
CHEMDIV-ZINC05150818