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PUBCHEM-ZINC06083374

 MMsINC code: MMs03533560
Type: Neutral
Formula: C20H28N6O3+2
SMILES:   O(C)c1ccc(cc1)CCN1C2=C(NC1=[N+]1CC[NH+](CC1)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C20H26N6O3/c1-23-10-12-25(13-11-23)19-21-17-16(18(27)22-20(28)24(17)2)26(19)9-8-14-4-6-15(29-3)7-5-14/h4-7H,8-13H2,1-3H3,(H,22,27,28)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -2.65049  SlogP: -1.60963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03462  Sterimol/B1: 2.56771  Sterimol/B2: 3.46433  Sterimol/B3: 4.23406
  Sterimol/B4: 10.7063  Sterimol/L: 17.084 
 
 Surface and Volume Properties
  Accessible surface: 667.627  Positive charged surface: 544.302  Negative charged surface: 123.325  Volume: 386.75
  Hydrophobic surface: 478.558  Hydrophilic surface: 189.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.