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CHEMBRIDGE-ZINC03899197

 MMsINC code: MMs00757008
Type: Neutral
Formula: C23H29N4+
SMILES:   [NH+]1(CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1)CCCC
InChI:   InChI=1/C23H28N4/c1-3-4-12-26-13-15-27(16-14-26)23-24-21-11-10-18(2)17-20(21)22(25-23)19-8-6-5-7-9-19/h5-11,17H,3-4,12-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.513 g/mol  logS: -6.59921  SlogP: 3.11022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354377  Sterimol/B1: 3.51777  Sterimol/B2: 3.58813  Sterimol/B3: 5.83345
  Sterimol/B4: 6.70299  Sterimol/L: 19.6315 
 
 Surface and Volume Properties
  Accessible surface: 698.298  Positive charged surface: 510.008  Negative charged surface: 182.889  Volume: 388.375
  Hydrophobic surface: 614.245  Hydrophilic surface: 84.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00757009
CHEMBRIDGE-ZINC03899197