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CHEMDIV-ZINC02933321

 MMsINC code: MMs00893845
Type: Neutral
Formula: C22H32N2O3
SMILES:   O(C)c1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C22H32N2O3/c1-22(21(26)23-18-8-6-4-3-5-7-9-18)15-14-20(25)24(22)16-17-10-12-19(27-2)13-11-17/h10-13,18H,3-9,14-16H2,1-2H3,(H,23,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.70929  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113077  Sterimol/B1: 2.47309  Sterimol/B2: 4.68483  Sterimol/B3: 5.69344
  Sterimol/B4: 6.25961  Sterimol/L: 17.954 
 
 Surface and Volume Properties
  Accessible surface: 632.74  Positive charged surface: 448.701  Negative charged surface: 184.039  Volume: 378.75
  Hydrophobic surface: 558.196  Hydrophilic surface: 74.544
 
 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.