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CHEMDIV-ZINC03625945

 MMsINC code: MMs00911896
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCC1)C)c1ccc(cc1)C)c1ncccc1
InChI:   InChI=1/C23H29N3O2/c1-4-23(3,22(28)25-18-9-5-6-10-18)26(19-14-12-17(2)13-15-19)21(27)20-11-7-8-16-24-20/h7-8,11-16,18H,4-6,9-10H2,1-3H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.60226  SlogP: 4.26432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29427  Sterimol/B1: 2.45219  Sterimol/B2: 5.56827  Sterimol/B3: 5.58289
  Sterimol/B4: 7.47849  Sterimol/L: 14.6607 
 
 Surface and Volume Properties
  Accessible surface: 607.713  Positive charged surface: 396.087  Negative charged surface: 211.626  Volume: 381.125
  Hydrophobic surface: 543.005  Hydrophilic surface: 64.708
 
 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.