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NCID-ZINC01720210

 MMsINC code: MMs02345183
Type: Neutral
Formula: C18H21NO
SMILES:   OC(C(N1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NO/c20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h1-6,9-12,17-18,20H,7-8,13-14H2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.37407  SlogP: 3.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151179  Sterimol/B1: 2.47661  Sterimol/B2: 3.21786  Sterimol/B3: 4.24552
  Sterimol/B4: 8.51137  Sterimol/L: 13.0037 
 
 Surface and Volume Properties
  Accessible surface: 497.754  Positive charged surface: 331.311  Negative charged surface: 166.443  Volume: 281.375
  Hydrophobic surface: 471.085  Hydrophilic surface: 26.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02345184
NCID-ZINC01720210