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ASINEX-ZINC04042269

 MMsINC code: MMs00298037
Type: Ionized
Formula: C22H28N5O+
SMILES:   O1CC[NH+](CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C(C)C
InChI:   InChI=1/C22H27N5O/c1-16(2)17-14-21(24-8-5-9-26-10-12-28-13-11-26)27-20-7-4-3-6-19(20)25-22(27)18(17)15-23/h3-4,6-7,14,16,24H,5,8-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -4.66745  SlogP: 1.67628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414796  Sterimol/B1: 2.37309  Sterimol/B2: 2.46063  Sterimol/B3: 4.89021
  Sterimol/B4: 11.4768  Sterimol/L: 18.3098 
 
 Surface and Volume Properties
  Accessible surface: 691.302  Positive charged surface: 493.088  Negative charged surface: 198.214  Volume: 387.625
  Hydrophobic surface: 522.117  Hydrophilic surface: 169.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00298036
ASINEX-ZINC04042269