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ASINEX-ZINC05027645

 MMsINC code: MMs00439161
Type: Ionized
Formula: C25H32N6+2
SMILES:   [NH2+]1CCC(CC1)c1[nH]c2c(n1)cc(cc2)Cc1cc2nc([nH]c2cc1)C1CC[N
H2+]CC1
InChI:   InChI=1/C25H30N6/c1-3-20-22(30-24(28-20)18-5-9-26-10-6-18)14-16(1)13-17-2-4-21-23(15-17)31-25(29-21)19-7-11-27-12-8-19/h1-4,14-15,18-19,26-27H,5-13H2,(H,28,30)(H,29,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.573 g/mol  logS: -4.41334  SlogP: 1.91157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338874  Sterimol/B1: 2.77942  Sterimol/B2: 3.69535  Sterimol/B3: 5.88854
  Sterimol/B4: 6.11605  Sterimol/L: 22.8821 
 
 Surface and Volume Properties
  Accessible surface: 752.14  Positive charged surface: 589.876  Negative charged surface: 162.265  Volume: 424.5
  Hydrophobic surface: 560.87  Hydrophilic surface: 191.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00439158
ASINEX-ZINC05027645