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ASINEX-ZINC04861766

 MMsINC code: MMs00388417
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C(Nc1ccc(cc1C)C)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C23H28N4O/c1-15-4-6-19(17(3)12-15)24-22(28)14-27-10-8-18(9-11-27)23-25-20-7-5-16(2)13-21(20)26-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -5.07661  SlogP: 2.88916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238662  Sterimol/B1: 2.36225  Sterimol/B2: 3.13784  Sterimol/B3: 3.92385
  Sterimol/B4: 7.0408  Sterimol/L: 22.7876 
 
 Surface and Volume Properties
  Accessible surface: 707.085  Positive charged surface: 478.329  Negative charged surface: 228.756  Volume: 393.125
  Hydrophobic surface: 621.657  Hydrophilic surface: 85.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00388416
ASINEX-ZINC04861766