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IBS-ZINC00185341

 MMsINC code: MMs01731571
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(NC1(NC(=O)C)CCN(C)C(C1C)c1ccccc1)C
InChI:   InChI=1/C17H25N3O2/c1-12-16(15-8-6-5-7-9-15)20(4)11-10-17(12,18-13(2)21)19-14(3)22/h5-9,12,16H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.4263  SlogP: 1.7633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244384  Sterimol/B1: 2.77889  Sterimol/B2: 3.58206  Sterimol/B3: 5.82922
  Sterimol/B4: 6.12985  Sterimol/L: 13.5029 
 
 Surface and Volume Properties
  Accessible surface: 532.238  Positive charged surface: 362.394  Negative charged surface: 169.844  Volume: 306
  Hydrophobic surface: 462.483  Hydrophilic surface: 69.755
 
 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


MMs01731572
IBS-ZINC00185341