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COMGENEX-ZINC04752082

 MMsINC code: MMs01156940
Type: Neutral
Formula: C19H33N3O
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CCN1CCNCC1)CC
InChI:   InChI=1/C19H33N3O/c1-4-18(23)22(12-11-21-9-7-20-8-10-21)14-15-5-6-16-13-17(15)19(16,2)3/h5,16-17,20H,4,6-14H2,1-3H3/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.493 g/mol  logS: -2.89552  SlogP: 2.1226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135526  Sterimol/B1: 2.11184  Sterimol/B2: 3.94006  Sterimol/B3: 4.044
  Sterimol/B4: 9.19265  Sterimol/L: 15.22 
 
 Surface and Volume Properties
  Accessible surface: 586.584  Positive charged surface: 421.377  Negative charged surface: 99.1473  Volume: 346.875
  Hydrophobic surface: 473.562  Hydrophilic surface: 113.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01156941
COMGENEX-ZINC04752082