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COMGENEX-ZINC04752084

 MMsINC code: MMs01156943
Type: Ionized
Formula: C19H34N3O+
SMILES:   O=C(N(CC=1C2CC(CC=1)C2(C)C)CCN1CC[NH2+]CC1)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/p+1/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.501 g/mol  logS: -2.87113  SlogP: 1.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152322  Sterimol/B1: 2.13706  Sterimol/B2: 3.85987  Sterimol/B3: 4.2061
  Sterimol/B4: 11.3629  Sterimol/L: 13.6994 
 
 Surface and Volume Properties
  Accessible surface: 597.528  Positive charged surface: 462.582  Negative charged surface: 88.4532  Volume: 355
  Hydrophobic surface: 452.333  Hydrophilic surface: 145.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01156942
COMGENEX-ZINC04752084