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ASINEX-ZINC04969539

 MMsINC code: MMs00418535
Type: Neutral
Formula: C21H30N5+
SMILES:   [NH+](CCCNC=1n2nc(cc2N=C(C=1)C)-c1ccc(cc1)C)(CC)CC
InChI:   InChI=1/C21H29N5/c1-5-25(6-2)13-7-12-22-20-14-17(4)23-21-15-19(24-26(20)21)18-10-8-16(3)9-11-18/h8-11,14-15,22H,5-7,12-13H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=77.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.506 g/mol  logS: -4.63109  SlogP: 2.66732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475084  Sterimol/B1: 2.45701  Sterimol/B2: 3.06492  Sterimol/B3: 5.34283
  Sterimol/B4: 11.2615  Sterimol/L: 17.7891 
 
 Surface and Volume Properties
  Accessible surface: 711.548  Positive charged surface: 491.243  Negative charged surface: 220.305  Volume: 380.75
  Hydrophobic surface: 605.111  Hydrophilic surface: 106.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00418536
ASINEX-ZINC04969539