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CHEMDIV-ZINC06737421

 MMsINC code: MMs01005652
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C(Nc1cc(C)c(cc1)C)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H30N4O/c1-16-5-7-21(13-18(16)3)28-25(30)23-15-27-29(22-8-6-17(2)19(4)14-22)24(23)20-9-11-26-12-10-20/h5-8,13-15,20,26H,9-12H2,1-4H3,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -5.7619  SlogP: 3.79908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427134  Sterimol/B1: 2.92597  Sterimol/B2: 3.52012  Sterimol/B3: 4.19065
  Sterimol/B4: 7.21872  Sterimol/L: 19.8986 
 
 Surface and Volume Properties
  Accessible surface: 710.389  Positive charged surface: 487.387  Negative charged surface: 223.002  Volume: 419.125
  Hydrophobic surface: 645.244  Hydrophilic surface: 65.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01005651
CHEMDIV-ZINC06737421