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CHEMBRIDGE-ZINC02843341

 MMsINC code: MMs00725000
Type: Neutral
Formula: C22H31N4+
SMILES:   [nH+]1c2c(n(CCCC)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C22H30N4/c1-4-7-16-26-21-11-9-8-10-20(21)24-22(26)23-17-18-12-14-19(15-13-18)25(5-2)6-3/h8-15H,4-7,16-17H2,1-3H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.518 g/mol  logS: -5.46633  SlogP: 5.2466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581744  Sterimol/B1: 2.44086  Sterimol/B2: 3.49459  Sterimol/B3: 3.81414
  Sterimol/B4: 9.98398  Sterimol/L: 18.3473 
 
 Surface and Volume Properties
  Accessible surface: 700.733  Positive charged surface: 502.982  Negative charged surface: 197.752  Volume: 388.125
  Hydrophobic surface: 568.102  Hydrophilic surface: 132.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00725001
CHEMBRIDGE-ZINC02843341