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NCID-ZINC04783481

 MMsINC code: MMs02405924
Type: Neutral
Formula: C20H25NO
SMILES:   OC(C(C1NCCCC1)c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-20(22,17-12-6-3-7-13-17)19(16-10-4-2-5-11-16)18-14-8-9-15-21-18/h2-7,10-13,18-19,21-22H,8-9,14-15H2,1H3/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.70813  SlogP: 4.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280132  Sterimol/B1: 2.00787  Sterimol/B2: 3.40884  Sterimol/B3: 4.19342
  Sterimol/B4: 8.9127  Sterimol/L: 14.0484 
 
 Surface and Volume Properties
  Accessible surface: 534.548  Positive charged surface: 353.564  Negative charged surface: 180.984  Volume: 311.75
  Hydrophobic surface: 500.937  Hydrophilic surface: 33.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02405925
NCID-ZINC04783481