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NCID-ZINC03597077

 MMsINC code: MMs02380827
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(Cc1ccccc1)c1cc(NC)c(cc1OC)C(=O)N1CCCC1CO
InChI:   InChI=1/C21H26N2O4/c1-22-18-12-20(27-14-15-7-4-3-5-8-15)19(26-2)11-17(18)21(25)23-10-6-9-16(23)13-24/h3-5,7-8,11-12,16,22,24H,6,9-10,13-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.43998  SlogP: 3.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709548  Sterimol/B1: 2.45142  Sterimol/B2: 4.015  Sterimol/B3: 4.19307
  Sterimol/B4: 9.75364  Sterimol/L: 18.315 
 
 Surface and Volume Properties
  Accessible surface: 660.872  Positive charged surface: 499.03  Negative charged surface: 161.842  Volume: 364.125
  Hydrophobic surface: 570.07  Hydrophilic surface: 90.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.