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ENAMINE-ZINC05689749

 MMsINC code: MMs01633913
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1ccc(cc1)C(N1CCCCC1)CNC(=O)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C21H26N4O4/c1-29-17-8-5-15(6-9-17)20(24-11-3-2-4-12-24)14-23-21(26)16-7-10-18(22)19(13-16)25(27)28/h5-10,13,20H,2-4,11-12,14,22H2,1H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -4.51244  SlogP: 3.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736532  Sterimol/B1: 2.27631  Sterimol/B2: 3.47893  Sterimol/B3: 4.50111
  Sterimol/B4: 8.12249  Sterimol/L: 19.7698 
 
 Surface and Volume Properties
  Accessible surface: 665.507  Positive charged surface: 432.466  Negative charged surface: 233.042  Volume: 375.25
  Hydrophobic surface: 489.802  Hydrophilic surface: 175.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01633914
ENAMINE-ZINC05689749