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NCID-ZINC02022108

 MMsINC code: MMs02377586
Type: Neutral
Formula: C20H25N3O5
SMILES:   O(c1c(N)cc(cc1N)CC(NC(=O)C)C(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H25N3O5/c1-4-27-20(25)18(23-12(2)24)11-13-9-16(21)19(17(22)10-13)28-15-7-5-14(26-3)6-8-15/h5-10,18H,4,11,21-22H2,1-3H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.61007  SlogP: 2.26217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838082  Sterimol/B1: 2.16828  Sterimol/B2: 4.27346  Sterimol/B3: 4.43734
  Sterimol/B4: 9.02463  Sterimol/L: 18.8211 
 
 Surface and Volume Properties
  Accessible surface: 680.701  Positive charged surface: 483.668  Negative charged surface: 197.033  Volume: 367.75
  Hydrophobic surface: 485.353  Hydrophilic surface: 195.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.