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ASINEX-ZINC04969560

 MMsINC code: MMs00418545
Type: Neutral
Formula: C21H30N5+
SMILES:   [NH+](CCCNC=1n2nc(cc2N=C(C=1)C)-c1cc(ccc1)C)(CC)CC
InChI:   InChI=1/C21H29N5/c1-5-25(6-2)12-8-11-22-20-14-17(4)23-21-15-19(24-26(20)21)18-10-7-9-16(3)13-18/h7,9-10,13-15,22H,5-6,8,11-12H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=78.0536 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: 0.0465178  Sterimol/B1: 2.24287  Sterimol/B2: 5.54393  Sterimol/B3: 5.54815
  Sterimol/B4: 9.0961  Sterimol/L: 18.4306 
 
 Surface and Volume Properties
  Accessible surface: 703.133  Positive charged surface: 488.33  Negative charged surface: 214.803  Volume: 381.75
  Hydrophobic surface: 591.508  Hydrophilic surface: 111.625
 
 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


MMs00418546
ASINEX-ZINC04969560