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NCID-ZINC05023720

 MMsINC code: MMs02429363
Type: Neutral
Formula: C15H18N2O
SMILES:   OCC1CC2N(C1)CCc1c2[nH]c2c1cccc2
InChI:   InChI=1/C15H18N2O/c18-9-10-7-14-15-12(5-6-17(14)8-10)11-3-1-2-4-13(11)16-15/h1-4,10,14,16,18H,5-9H2/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.322 g/mol  logS: -2.10742  SlogP: 2.17477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740128  Sterimol/B1: 2.6277  Sterimol/B2: 4.13172  Sterimol/B3: 4.43682
  Sterimol/B4: 4.52048  Sterimol/L: 14.3849 
 
 Surface and Volume Properties
  Accessible surface: 463.234  Positive charged surface: 342.993  Negative charged surface: 114.677  Volume: 242
  Hydrophobic surface: 390.771  Hydrophilic surface: 72.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02429364
NCID-ZINC05023720