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CHEMBRIDGE-ZINC01125717

 MMsINC code: MMs00665712
Type: Ionized
Formula: C23H25N4O2+
SMILES:   O=C1N(Cc2ccccc2)C(=O)CC1[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H24N4O2/c28-21-14-20(23(29)27(21)15-16-6-2-1-3-7-16)26-12-10-17(11-13-26)22-24-18-8-4-5-9-19(18)25-22/h1-9,17,20H,10-15H2,(H,24,25)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -4.22442  SlogP: 1.9193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936978  Sterimol/B1: 2.39158  Sterimol/B2: 3.60282  Sterimol/B3: 4.1887
  Sterimol/B4: 8.93847  Sterimol/L: 17.1468 
 
 Surface and Volume Properties
  Accessible surface: 640.666  Positive charged surface: 414.282  Negative charged surface: 226.384  Volume: 383
  Hydrophobic surface: 517.586  Hydrophilic surface: 123.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00665711
CHEMBRIDGE-ZINC01125717