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PUBCHEM-ZINC05979187

 MMsINC code: MMs03474493
Type: Neutral
Formula: C22H37N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)N(CC)CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H37N3O2/c1-3-25(4-2)20(26)15-24-7-5-19(6-8-24)23-21(27)22-12-16-9-17(13-22)11-18(10-16)14-22/h16-19H,3-15H2,1-2H3,(H,23,27)/t16-,17+,18-,22-

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Potential Energy
Epot(MMFF94)=64.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.557 g/mol  logS: -4.33225  SlogP: 2.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551686  Sterimol/B1: 2.41374  Sterimol/B2: 3.00075  Sterimol/B3: 4.76824
  Sterimol/B4: 6.44377  Sterimol/L: 18.6948 
 
 Surface and Volume Properties
  Accessible surface: 663.104  Positive charged surface: 535  Negative charged surface: 128.104  Volume: 389.625
  Hydrophobic surface: 574.552  Hydrophilic surface: 88.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03474494
PUBCHEM-ZINC05979187