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ACDBLOCKS-ZINC02545043

 MMsINC code: MMs00000719
Type: Ionized
Formula: C16H20NO+
SMILES:   O(C)c1cc2c(cc1C1[NH2+]CCCC1)cccc2
InChI:   InChI=1/C16H19NO/c1-18-16-11-13-7-3-2-6-12(13)10-14(16)15-8-4-5-9-17-15/h2-3,6-7,10-11,15,17H,4-5,8-9H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.7834  SlogP: 2.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478543  Sterimol/B1: 2.16992  Sterimol/B2: 2.65102  Sterimol/B3: 3.36325
  Sterimol/B4: 8.21092  Sterimol/L: 14.4212 
 
 Surface and Volume Properties
  Accessible surface: 487.197  Positive charged surface: 361.006  Negative charged surface: 115.207  Volume: 256.75
  Hydrophobic surface: 461.677  Hydrophilic surface: 25.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00000718
ACDBLOCKS-ZINC02545043