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CHEMDIV-ZINC02460111

 MMsINC code: MMs00877124
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCc2c(C1)cccc2)C1CCC(CC1)C
InChI:   InChI=1/C22H32N2O2/c1-15(2)20(23-21(25)18-10-8-16(3)9-11-18)22(26)24-13-12-17-6-4-5-7-19(17)14-24/h4-7,15-16,18,20H,8-14H2,1-3H3,(H,23,25)/t16-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.88195  SlogP: 3.80477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185214  Sterimol/B1: 2.27945  Sterimol/B2: 3.74109  Sterimol/B3: 4.98746
  Sterimol/B4: 9.10854  Sterimol/L: 14.1879 
 
 Surface and Volume Properties
  Accessible surface: 628.882  Positive charged surface: 435.525  Negative charged surface: 193.357  Volume: 372.125
  Hydrophobic surface: 539.213  Hydrophilic surface: 89.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.