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CHEMBRIDGE-ZINC02843341

 MMsINC code: MMs00725001
Type: Tautomer
Formula: C22H30N4
SMILES:   n1c2c(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.51 g/mol  logS: -5.49072  SlogP: 5.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812793  Sterimol/B1: 2.4981  Sterimol/B2: 3.3649  Sterimol/B3: 5.56176
  Sterimol/B4: 9.97286  Sterimol/L: 18.23 
 
 Surface and Volume Properties
  Accessible surface: 690.341  Positive charged surface: 478.837  Negative charged surface: 211.504  Volume: 381.625
  Hydrophobic surface: 570.853  Hydrophilic surface: 119.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00725000
CHEMBRIDGE-ZINC02843341