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CHEMBRIDGE-ZINC02839039

 MMsINC code: MMs00723822
Type: Neutral
Formula: C23H33N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)CC(=O)NC1CCCCCCCCCCC1)C
InChI:   InChI=1/C23H33N3O2/c1-26-23(28)20-16-12-11-15-19(20)21(25-26)17-22(27)24-18-13-9-7-5-3-2-4-6-8-10-14-18/h11-12,15-16,18H,2-10,13-14,17H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -6.70241  SlogP: 4.6559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748629  Sterimol/B1: 2.29479  Sterimol/B2: 2.93101  Sterimol/B3: 5.4287
  Sterimol/B4: 7.92509  Sterimol/L: 18.6716 
 
 Surface and Volume Properties
  Accessible surface: 671.669  Positive charged surface: 491.881  Negative charged surface: 179.787  Volume: 397.625
  Hydrophobic surface: 595.443  Hydrophilic surface: 76.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.