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CHEMBRIDGE-ZINC02075185

 MMsINC code: MMs00701549
Type: Neutral
Formula: C18H29N4+
SMILES:   [NH+](CCCC(Nc1nc(nc2c1cccc2)C)C)(CC)CC
InChI:   InChI=1/C18H28N4/c1-5-22(6-2)13-9-10-14(3)19-18-16-11-7-8-12-17(16)20-15(4)21-18/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,19,20,21)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.458 g/mol  logS: -3.4931  SlogP: 2.44352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155192  Sterimol/B1: 2.66063  Sterimol/B2: 3.46567  Sterimol/B3: 6.60571
  Sterimol/B4: 7.01305  Sterimol/L: 15.75 
 
 Surface and Volume Properties
  Accessible surface: 625.568  Positive charged surface: 451.849  Negative charged surface: 168.081  Volume: 336.625
  Hydrophobic surface: 505.366  Hydrophilic surface: 120.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00701550
CHEMBRIDGE-ZINC02075185