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CHEMDIV-ZINC02940097

 MMsINC code: MMs00895146
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)C1N(CCC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C21H24N2O4/c1-26-18-10-5-9-17(13-18)14-22-20(24)19-11-6-12-23(19)21(25)27-15-16-7-3-2-4-8-16/h2-5,7-10,13,19H,6,11-12,14-15H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.04507  SlogP: 3.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495827  Sterimol/B1: 2.40994  Sterimol/B2: 2.44226  Sterimol/B3: 5.10039
  Sterimol/B4: 8.49874  Sterimol/L: 20.6779 
 
 Surface and Volume Properties
  Accessible surface: 692.645  Positive charged surface: 473.591  Negative charged surface: 219.053  Volume: 363.375
  Hydrophobic surface: 612.348  Hydrophilic surface: 80.297
 
 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.