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CHEMBRIDGE-ZINC01247211

 MMsINC code: MMs00693562
Type: Neutral
Formula: C22H26N4O
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCN(CC)CC
InChI:   InChI=1/C22H26N4O/c1-4-24(5-2)14-15-25-21(17-10-12-18(27-3)13-11-17)16-26-20-9-7-6-8-19(20)23-22(25)26/h6-13,16H,4-5,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -5.08529  SlogP: 4.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693005  Sterimol/B1: 2.58723  Sterimol/B2: 3.8355  Sterimol/B3: 4.53359
  Sterimol/B4: 8.55496  Sterimol/L: 17.2977 
 
 Surface and Volume Properties
  Accessible surface: 658.172  Positive charged surface: 451.094  Negative charged surface: 207.078  Volume: 372.5
  Hydrophobic surface: 565.973  Hydrophilic surface: 92.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00693563
CHEMBRIDGE-ZINC01247211