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CHEMDIV-ZINC06894511

 MMsINC code: MMs01056139
Type: Ionized
Formula: C20H27N4O2+
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CC[NH+](CC2)C)CCC1
InChI:   InChI=1/C20H26N4O2/c1-22-9-11-23(12-10-22)18(25)16-13-14-5-4-8-24(14)20(16)15-6-2-3-7-17(15)21-19(20)26/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)/p+1/t14-,16+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -2.35565  SlogP: -0.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14809  Sterimol/B1: 2.72471  Sterimol/B2: 4.36812  Sterimol/B3: 5.33816
  Sterimol/B4: 7.01216  Sterimol/L: 15.1653 
 
 Surface and Volume Properties
  Accessible surface: 576.085  Positive charged surface: 454.678  Negative charged surface: 121.407  Volume: 352.125
  Hydrophobic surface: 453.847  Hydrophilic surface: 122.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs01056138
CHEMDIV-ZINC06894511