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CHEMDIV-ZINC04571462

 MMsINC code: MMs00938087
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCCC1)C)c1ccccc1)c1ncccc1
InChI:   InChI=1/C23H29N3O2/c1-3-23(2,22(28)25-18-12-6-4-7-13-18)26(19-14-8-5-9-15-19)21(27)20-16-10-11-17-24-20/h5,8-11,14-18H,3-4,6-7,12-13H2,1-2H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.64356  SlogP: 4.346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148862  Sterimol/B1: 2.50359  Sterimol/B2: 2.84035  Sterimol/B3: 5.91892
  Sterimol/B4: 7.84797  Sterimol/L: 16.1929 
 
 Surface and Volume Properties
  Accessible surface: 599.773  Positive charged surface: 422.341  Negative charged surface: 177.432  Volume: 383
  Hydrophobic surface: 534.027  Hydrophilic surface: 65.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.