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CHEMDIV-ZINC00214820

 MMsINC code: MMs00841481
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1cc(ccc1)CC)C1CCC(CC1)C
InChI:   InChI=1/C21H32N2O2/c1-5-16-7-6-8-18(13-16)22-21(25)19(14(2)3)23-20(24)17-11-9-15(4)10-12-17/h6-8,13-15,17,19H,5,9-12H2,1-4H3,(H,22,25)(H,23,24)/t15-,17+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -5.84917  SlogP: 4.15457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762994  Sterimol/B1: 2.55956  Sterimol/B2: 4.02519  Sterimol/B3: 4.13457
  Sterimol/B4: 7.11398  Sterimol/L: 17.9204 
 
 Surface and Volume Properties
  Accessible surface: 628.802  Positive charged surface: 438.668  Negative charged surface: 190.134  Volume: 364.125
  Hydrophobic surface: 499.738  Hydrophilic surface: 129.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.