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CHEMDIV-ZINC03038461

 MMsINC code: MMs00906462
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(CC(=O)N(C(CC)C)C1c1ccc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C22H32N2O2/c1-5-17(4)24-20(25)14-23(19-12-8-16(3)9-13-19)22(26)21(24)18-10-6-15(2)7-11-18/h6-7,10-11,16-17,19,21H,5,8-9,12-14H2,1-4H3/t16-,17-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.95691  SlogP: 4.17962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130583  Sterimol/B1: 2.56541  Sterimol/B2: 2.73561  Sterimol/B3: 5.36304
  Sterimol/B4: 10.7991  Sterimol/L: 14.8634 
 
 Surface and Volume Properties
  Accessible surface: 619.457  Positive charged surface: 436.92  Negative charged surface: 182.537  Volume: 373.75
  Hydrophobic surface: 522.825  Hydrophilic surface: 96.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.