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CHEMDIV-ZINC03042585

 MMsINC code: MMs00907177
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1CCCC1CNC(=O)C1=CC(=O)N(c2c1cccc2)Cc1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3/c1-16-8-10-17(11-9-16)15-25-21-7-3-2-6-19(21)20(13-22(25)26)23(27)24-14-18-5-4-12-28-18/h2-3,6-11,13,18H,4-5,12,14-15H2,1H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.2282  SlogP: 3.48682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658978  Sterimol/B1: 2.42316  Sterimol/B2: 2.4411  Sterimol/B3: 6.16305
  Sterimol/B4: 9.07305  Sterimol/L: 18.6296 
 
 Surface and Volume Properties
  Accessible surface: 665.919  Positive charged surface: 423.847  Negative charged surface: 242.072  Volume: 369.625
  Hydrophobic surface: 579.449  Hydrophilic surface: 86.47
 
 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.