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ENAMINE-ZINC04901416

 MMsINC code: MMs01563208
Type: Neutral
Formula: C21H23N3O5
SMILES:   O1c2c(OCC1CNC(=O)c1cc([N+](=O)[O-])c(N3CCCCC3)cc1)cccc2
InChI:   InChI=1/C21H23N3O5/c25-21(22-13-16-14-28-19-6-2-3-7-20(19)29-16)15-8-9-17(18(12-15)24(26)27)23-10-4-1-5-11-23/h2-3,6-9,12,16H,1,4-5,10-11,13-14H2,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -5.04674  SlogP: 3.1549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387949  Sterimol/B1: 2.82087  Sterimol/B2: 3.32883  Sterimol/B3: 4.01104
  Sterimol/B4: 8.24753  Sterimol/L: 18.8043 
 
 Surface and Volume Properties
  Accessible surface: 668.705  Positive charged surface: 422.405  Negative charged surface: 246.3  Volume: 362.625
  Hydrophobic surface: 537.995  Hydrophilic surface: 130.71
 
 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.