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ENAMINE-ZINC05267092

 MMsINC code: MMs01605690
Type: Tautomer
Formula: C21H26N5O3+
SMILES:   O=C1N(CC(=O)NC2CCCC2)C(=O)N(c2[nH+]cn(c12)CC)Cc1ccccc1
InChI:   InChI=1/C21H25N5O3/c1-2-24-14-22-19-18(24)20(28)26(13-17(27)23-16-10-6-7-11-16)21(29)25(19)12-15-8-4-3-5-9-15/h3-5,8-9,14,16H,2,6-7,10-13H2,1H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -3.88754  SlogP: 2.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787474  Sterimol/B1: 2.51464  Sterimol/B2: 3.30515  Sterimol/B3: 4.556
  Sterimol/B4: 10.4794  Sterimol/L: 17.1752 
 
 Surface and Volume Properties
  Accessible surface: 679.328  Positive charged surface: 486.922  Negative charged surface: 192.406  Volume: 381.625
  Hydrophobic surface: 516.344  Hydrophilic surface: 162.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs01605689
ENAMINE-ZINC05267092