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ENAMINE-ZINC05689749

 MMsINC code: MMs01633914
Type: Ionized
Formula: C21H27N4O4+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCCC1)CNC(=O)c1cc([N+](=O)[O-])c(N)cc
1
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)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -4.48805  SlogP: 1.821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773233  Sterimol/B1: 3.17014  Sterimol/B2: 3.22061  Sterimol/B3: 4.63497
  Sterimol/B4: 8.00314  Sterimol/L: 19.5162 
 
 Surface and Volume Properties
  Accessible surface: 665.304  Positive charged surface: 461.323  Negative charged surface: 203.981  Volume: 383.25
  Hydrophobic surface: 497.49  Hydrophilic surface: 167.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01633913
ENAMINE-ZINC05689749