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NCID-ZINC04537025

 MMsINC code: MMs02390513
Type: Neutral
Formula: C20H29NO2
SMILES:   O1C2C(CCCC2)C(CCN(CC)CC)(c2ccccc2)C1=O
InChI:   InChI=1/C20H29NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -3.82582  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239277  Sterimol/B1: 2.47686  Sterimol/B2: 3.68459  Sterimol/B3: 6.67364
  Sterimol/B4: 7.41737  Sterimol/L: 13.7536 
 
 Surface and Volume Properties
  Accessible surface: 565.686  Positive charged surface: 403.913  Negative charged surface: 161.772  Volume: 331
  Hydrophobic surface: 478.48  Hydrophilic surface: 87.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02390514
NCID-ZINC04537025