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CHEMDIV-ZINC02933267

 MMsINC code: MMs00893818
Type: Neutral
Formula: C22H32N4O
SMILES:   O=C(NCCN1C(CCCC1C)C)c1cc2ncn(c2cc1)C1CCCC1
InChI:   InChI=1/C22H32N4O/c1-16-6-5-7-17(2)25(16)13-12-23-22(27)18-10-11-21-20(14-18)24-15-26(21)19-8-3-4-9-19/h10-11,14-17,19H,3-9,12-13H2,1-2H3,(H,23,27)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -4.1071  SlogP: 4.2396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350679  Sterimol/B1: 2.06698  Sterimol/B2: 3.71071  Sterimol/B3: 5.36879
  Sterimol/B4: 5.48114  Sterimol/L: 20.8853 
 
 Surface and Volume Properties
  Accessible surface: 672.812  Positive charged surface: 473.508  Negative charged surface: 199.304  Volume: 381.125
  Hydrophobic surface: 563.21  Hydrophilic surface: 109.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00893819
CHEMDIV-ZINC02933267