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CHEMBRIDGE-ZINC04913396

 MMsINC code: MMs00810939
Type: Ionized
Formula: C19H32NO2+
SMILES:   O1C(C[NH+](CC1C)CCCOc1ccccc1C(CC)C)C
InChI:   InChI=1/C19H31NO2/c1-5-15(2)18-9-6-7-10-19(18)21-12-8-11-20-13-16(3)22-17(4)14-20/h6-7,9-10,15-17H,5,8,11-14H2,1-4H3/p+1/t15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -4.16256  SlogP: 2.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904196  Sterimol/B1: 2.12878  Sterimol/B2: 2.92734  Sterimol/B3: 5.7939
  Sterimol/B4: 8.87779  Sterimol/L: 16.0253 
 
 Surface and Volume Properties
  Accessible surface: 640.682  Positive charged surface: 486.621  Negative charged surface: 154.06  Volume: 345.125
  Hydrophobic surface: 534.57  Hydrophilic surface: 106.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00810938
CHEMBRIDGE-ZINC04913396