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CHEMDIV-ZINC02964901

 MMsINC code: MMs00899156
Type: Neutral
Formula: C19H33N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCC(CC1)C)C1CCCC1
InChI:   InChI=1/C19H33N3O2/c1-15-9-13-21(14-10-15)12-4-11-20-19(24)17-7-8-18(23)22(17)16-5-2-3-6-16/h15-17H,2-14H2,1H3,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -2.38717  SlogP: 2.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472112  Sterimol/B1: 3.1297  Sterimol/B2: 4.34731  Sterimol/B3: 4.56426
  Sterimol/B4: 4.59768  Sterimol/L: 20.3377 
 
 Surface and Volume Properties
  Accessible surface: 635.59  Positive charged surface: 514.771  Negative charged surface: 120.819  Volume: 352
  Hydrophobic surface: 563.273  Hydrophilic surface: 72.317
 
 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


MMs00899157
CHEMDIV-ZINC02964901