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CHEMBLOCK-ZINC01425126

 MMsINC code: MMs00520462
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)c1[nH]c2c(c1C)C(=O)CC(C2)c1ccc(N(C)C)cc1)C1CCCC1
InChI:   InChI=1/C23H28N2O3/c1-14-21-19(24-22(14)23(27)28-18-6-4-5-7-18)12-16(13-20(21)26)15-8-10-17(11-9-15)25(2)3/h8-11,16,18,24H,4-7,12-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.6341  SlogP: 4.40119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428889  Sterimol/B1: 2.27182  Sterimol/B2: 3.42726  Sterimol/B3: 3.95646
  Sterimol/B4: 8.56258  Sterimol/L: 20.715 
 
 Surface and Volume Properties
  Accessible surface: 687.794  Positive charged surface: 508.82  Negative charged surface: 178.973  Volume: 383.375
  Hydrophobic surface: 593.045  Hydrophilic surface: 94.749
 
 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.