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CHEMDIV-ZINC04711286

 MMsINC code: MMs00943244
Type: Neutral
Formula: C22H39N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCC(CC1)C)C1CCCCCCC1
InChI:   InChI=1/C22H39N3O2/c1-18-10-14-24(15-11-18)13-7-12-23-22(27)19-16-21(26)25(17-19)20-8-5-3-2-4-6-9-20/h18-20H,2-17H2,1H3,(H,23,27)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.573 g/mol  logS: -3.48754  SlogP: 3.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434938  Sterimol/B1: 2.8067  Sterimol/B2: 4.70604  Sterimol/B3: 4.75008
  Sterimol/B4: 4.79936  Sterimol/L: 21.9274 
 
 Surface and Volume Properties
  Accessible surface: 700.654  Positive charged surface: 562.289  Negative charged surface: 138.365  Volume: 403.25
  Hydrophobic surface: 616.28  Hydrophilic surface: 84.374
 
 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


MMs00943245
CHEMDIV-ZINC04711286