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ENAMINE-ZINC05832749

 MMsINC code: MMs01642019
Type: Neutral
Formula: C21H23N3O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1
InChI:   InChI=1/C21H23N3O5/c1-14-3-2-8-23(12-14)17-6-5-16(10-18(17)24(26)27)21(25)22-11-15-4-7-19-20(9-15)29-13-28-19/h4-7,9-10,14H,2-3,8,11-13H2,1H3,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.92757  SlogP: 3.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662675  Sterimol/B1: 2.41789  Sterimol/B2: 2.88381  Sterimol/B3: 6.08741
  Sterimol/B4: 7.93306  Sterimol/L: 18.9052 
 
 Surface and Volume Properties
  Accessible surface: 659.734  Positive charged surface: 421.6  Negative charged surface: 238.134  Volume: 366.75
  Hydrophobic surface: 463.796  Hydrophilic surface: 195.938
 
 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.