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CHEMDIV-ZINC04959039

MMsINC code: MMs00973627

Type: Ionized
Formula: C21H25N4O2+
SMILES:   O=C(C[NH+]1CCN(CC1)c1ncccc1)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H24N4O2/c1-16(26)25-9-7-17-14-18(5-6-19(17)25)20(27)15-23-10-12-24(13-11-23)21-4-2-3-8-22-21/h2-6,8,14H,7,9-13,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -2.77433  SlogP: 0.57837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371821  Sterimol/B1: 2.87307  Sterimol/B2: 3.1221  Sterimol/B3: 4.65304
  Sterimol/B4: 5.41461  Sterimol/L: 21.1504 
 
 Surface and Volume Properties
  Accessible surface: 651.534  Positive charged surface: 471.647  Negative charged surface: 179.887  Volume: 362.5
  Hydrophobic surface: 544.756  Hydrophilic surface: 106.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00973626
CHEMDIV-ZINC04959039