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ASINEX-ZINC04856343

 MMsINC code: MMs00385097
Type: Ionized
Formula: C23H31N6O+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C23H30N6O/c1-18(2)22(23-24-25-26-29(23)17-19-9-5-4-6-10-19)28-15-13-27(14-16-28)20-11-7-8-12-21(20)30-3/h4-12,18,22H,13-17H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -3.32797  SlogP: 2.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137614  Sterimol/B1: 2.8569  Sterimol/B2: 4.00291  Sterimol/B3: 6.23595
  Sterimol/B4: 7.78694  Sterimol/L: 15.1493 
 
 Surface and Volume Properties
  Accessible surface: 635.888  Positive charged surface: 426.181  Negative charged surface: 177.165  Volume: 419.125
  Hydrophobic surface: 549.256  Hydrophilic surface: 86.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00385096
ASINEX-ZINC04856343