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CHEMDIV-ZINC04930690

 MMsINC code: MMs00969966
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C1N(CCN1CC(=O)NC1CCCC(C)C1C)Cc1cc(ccc1)C
InChI:   InChI=1/C21H31N3O2/c1-15-6-4-8-18(12-15)13-23-10-11-24(21(23)26)14-20(25)22-19-9-5-7-16(2)17(19)3/h4,6,8,12,16-17,19H,5,7,9-11,13-14H2,1-3H3,(H,22,25)/t16-,17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -4.14371  SlogP: 3.43992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544488  Sterimol/B1: 3.20964  Sterimol/B2: 3.38666  Sterimol/B3: 3.98469
  Sterimol/B4: 5.34187  Sterimol/L: 19.2404 
 
 Surface and Volume Properties
  Accessible surface: 658.314  Positive charged surface: 480.908  Negative charged surface: 177.406  Volume: 375
  Hydrophobic surface: 553.602  Hydrophilic surface: 104.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.