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CHEMDIV-ZINC01049697

 MMsINC code: MMs00861805
Type: Neutral
Formula: C21H23N3O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H23N3O3/c25-19(22-15-9-3-1-4-10-15)21(27)17-13-7-8-14-18(17)23-20(26)24(21)16-11-5-2-6-12-16/h2,5-8,11-15,27H,1,3-4,9-10H2,(H,22,25)(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.76559  SlogP: 3.6442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177348  Sterimol/B1: 2.39803  Sterimol/B2: 3.84686  Sterimol/B3: 4.25264
  Sterimol/B4: 10.3736  Sterimol/L: 13.2592 
 
 Surface and Volume Properties
  Accessible surface: 587.274  Positive charged surface: 371.055  Negative charged surface: 216.219  Volume: 350.25
  Hydrophobic surface: 479.02  Hydrophilic surface: 108.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.