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CHEMDIV-ZINC03895648

 MMsINC code: MMs00917513
Type: Neutral
Formula: C21H39N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCCCN1CCCCC1)C1CCC(CC1)C
InChI:   InChI=1/C21H39N3O2/c1-16(2)19(23-20(25)18-10-8-17(3)9-11-18)21(26)22-12-7-15-24-13-5-4-6-14-24/h16-19H,4-15H2,1-3H3,(H,22,26)(H,23,25)/t17-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.562 g/mol  logS: -3.88998  SlogP: 2.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574955  Sterimol/B1: 2.38361  Sterimol/B2: 2.59482  Sterimol/B3: 4.9752
  Sterimol/B4: 9.2629  Sterimol/L: 19.3652 
 
 Surface and Volume Properties
  Accessible surface: 691.709  Positive charged surface: 556.491  Negative charged surface: 135.218  Volume: 393.875
  Hydrophobic surface: 590.469  Hydrophilic surface: 101.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00917514
CHEMDIV-ZINC03895648