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ASINEX-ZINC04316508

 MMsINC code: MMs00325251
Type: Ionized
Formula: C21H29N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1C)C)N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C21H28N6O2/c1-5-25-8-10-26(11-9-25)20-22-18-17(19(28)23-21(29)24(18)4)27(20)13-16-12-14(2)6-7-15(16)3/h6-7,12H,5,8-11,13H2,1-4H3,(H,23,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -4.38876  SlogP: 0.83904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14998  Sterimol/B1: 2.52446  Sterimol/B2: 3.53725  Sterimol/B3: 4.58465
  Sterimol/B4: 7.89961  Sterimol/L: 16.3389 
 
 Surface and Volume Properties
  Accessible surface: 615.828  Positive charged surface: 453.186  Negative charged surface: 162.642  Volume: 394.75
  Hydrophobic surface: 431.079  Hydrophilic surface: 184.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00325250
ASINEX-ZINC04316508