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ASINEX-ZINC02710398

 MMsINC code: MMs00276772
Type: Ionized
Formula: C19H30N5O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)C)C)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C19H29N5O3/c1-11-7-12(2)9-23(8-11)10-15-20-17-16(24(15)13(3)14(4)25)18(26)22(6)19(27)21(17)5/h11-13H,7-10H2,1-6H3/p+1/t11-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -2.19082  SlogP: 1.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166807  Sterimol/B1: 2.47042  Sterimol/B2: 5.66016  Sterimol/B3: 6.25944
  Sterimol/B4: 6.38632  Sterimol/L: 15.5338 
 
 Surface and Volume Properties
  Accessible surface: 648.342  Positive charged surface: 499.456  Negative charged surface: 148.885  Volume: 374.625
  Hydrophobic surface: 480.299  Hydrophilic surface: 168.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00276771
ASINEX-ZINC02710398