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CHEMDIV-ZINC06857957

 MMsINC code: MMs01047552
Type: Neutral
Formula: C22H33N3O
SMILES:   O=C(NCCCN1C(CCCC1C)C)CCc1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H33N3O/c1-17-8-6-9-18(2)25(17)15-7-14-23-22(26)13-12-19-16-24(3)21-11-5-4-10-20(19)21/h4-5,10-11,16-18H,6-9,12-15H2,1-3H3,(H,23,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -3.16654  SlogP: 4.23927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443752  Sterimol/B1: 2.984  Sterimol/B2: 3.22106  Sterimol/B3: 4.98308
  Sterimol/B4: 6.8347  Sterimol/L: 19.7971 
 
 Surface and Volume Properties
  Accessible surface: 688.41  Positive charged surface: 507.799  Negative charged surface: 176.422  Volume: 382.375
  Hydrophobic surface: 588.246  Hydrophilic surface: 100.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01047553
CHEMDIV-ZINC06857957