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PUBCHEM-ZINC03716019

 MMsINC code: MMs03055311
Type: Neutral
Formula: C19H29N3O
SMILES:   O(CC)c1c(cc(cc1C(CC)C)-c1[nH]nc(N)c1)C(CC)C
InChI:   InChI=1/C19H29N3O/c1-6-12(4)15-9-14(17-11-18(20)22-21-17)10-16(13(5)7-2)19(15)23-8-3/h9-13H,6-8H2,1-5H3,(H3,20,21,22)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=59.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.461 g/mol  logS: -6.03809  SlogP: 5.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153967  Sterimol/B1: 2.297  Sterimol/B2: 2.98633  Sterimol/B3: 6.05311
  Sterimol/B4: 9.57128  Sterimol/L: 15.3318 
 
 Surface and Volume Properties
  Accessible surface: 595.488  Positive charged surface: 407.853  Negative charged surface: 187.636  Volume: 339.5
  Hydrophobic surface: 348.85  Hydrophilic surface: 246.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.