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CHEMDIV-ZINC04685948

 MMsINC code: MMs00941924
Type: Neutral
Formula: C22H32N4O2
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NCCCN1CCCCC1C)cccc2
InChI:   InChI=1/C22H32N4O2/c1-17-7-4-5-13-25(17)14-6-12-23-21(27)18-10-15-26(16-11-18)22-24-19-8-2-3-9-20(19)28-22/h2-3,8-9,17-18H,4-7,10-16H2,1H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -4.20649  SlogP: 3.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018057  Sterimol/B1: 2.58852  Sterimol/B2: 2.9479  Sterimol/B3: 3.74628
  Sterimol/B4: 6.68235  Sterimol/L: 22.8372 
 
 Surface and Volume Properties
  Accessible surface: 712.452  Positive charged surface: 540.055  Negative charged surface: 172.397  Volume: 392.75
  Hydrophobic surface: 604.691  Hydrophilic surface: 107.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00941925
CHEMDIV-ZINC04685948