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CHEMDIV-ZINC03895902

 MMsINC code: MMs00917665
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCc1cccnc1)C1CCC(CC1)C
InChI:   InChI=1/C20H31N3O2/c1-4-15(3)18(20(25)22-13-16-6-5-11-21-12-16)23-19(24)17-9-7-14(2)8-10-17/h5-6,11-12,14-15,17-18H,4,7-10,13H2,1-3H3,(H,22,25)(H,23,24)/t14-,15-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.06115  SlogP: 3.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911426  Sterimol/B1: 2.17463  Sterimol/B2: 3.7923  Sterimol/B3: 4.0531
  Sterimol/B4: 9.2694  Sterimol/L: 16.8742 
 
 Surface and Volume Properties
  Accessible surface: 635.64  Positive charged surface: 468.615  Negative charged surface: 167.025  Volume: 360.75
  Hydrophobic surface: 513.683  Hydrophilic surface: 121.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.