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CHEMDIV-ZINC04686511

 MMsINC code: MMs00941998
Type: Neutral
Formula: C23H34N2O3
SMILES:   O(CC)c1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C23H34N2O3/c1-3-28-20-14-10-9-11-18(20)17-25-21(26)15-16-23(25,2)22(27)24-19-12-7-5-4-6-8-13-19/h9-11,14,19H,3-8,12-13,15-17H2,1-2H3,(H,24,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.536 g/mol  logS: -5.0365  SlogP: 4.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287727  Sterimol/B1: 2.45831  Sterimol/B2: 2.48577  Sterimol/B3: 6.50795
  Sterimol/B4: 8.6003  Sterimol/L: 13.8425 
 
 Surface and Volume Properties
  Accessible surface: 583.789  Positive charged surface: 424.273  Negative charged surface: 159.517  Volume: 396.75
  Hydrophobic surface: 506.424  Hydrophilic surface: 77.365
 
 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.