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ENAMINE-ZINC03432237

 MMsINC code: MMs01438391
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N(CCCC(=O)Nc2ccccc2C(CC)C)C(=O)c2c1cccc2
InChI:   InChI=1/C22H24N2O3/c1-3-15(2)16-9-6-7-12-19(16)23-20(25)13-8-14-24-21(26)17-10-4-5-11-18(17)22(24)27/h4-7,9-12,15H,3,8,13-14H2,1-2H3,(H,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.72098  SlogP: 4.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520264  Sterimol/B1: 2.03078  Sterimol/B2: 3.19129  Sterimol/B3: 4.99902
  Sterimol/B4: 8.58867  Sterimol/L: 18.8259 
 
 Surface and Volume Properties
  Accessible surface: 660.755  Positive charged surface: 407.968  Negative charged surface: 252.787  Volume: 362
  Hydrophobic surface: 510.962  Hydrophilic surface: 149.793
 
 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.