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IBS-ZINC05266793

 MMsINC code: MMs01935598
Type: Neutral
Formula: C22H25N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C)C=1CC=C)-c1ccccc1)CC#N
InChI:   InChI=1/C22H24N6/c1-3-7-19-17(2)25-21-20(18-8-5-4-6-9-18)16-24-28(21)22(19)27-14-12-26(11-10-23)13-15-27/h3-6,8-9,16H,1,7,11-15H2,2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.484 g/mol  logS: -5.00398  SlogP: 2.12488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691176  Sterimol/B1: 3.19645  Sterimol/B2: 3.44675  Sterimol/B3: 4.20835
  Sterimol/B4: 8.9906  Sterimol/L: 18.3102 
 
 Surface and Volume Properties
  Accessible surface: 657.557  Positive charged surface: 446.103  Negative charged surface: 211.453  Volume: 383
  Hydrophobic surface: 490.14  Hydrophilic surface: 167.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01935599
IBS-ZINC05266793