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ENAMINE-ZINC02643575

 MMsINC code: MMs01270446
Type: Neutral
Formula: C16H23N3O2
SMILES:   O=C(N)C1CCN(CC1)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C16H23N3O2/c1-12(13-5-3-2-4-6-13)18-15(20)11-19-9-7-14(8-10-19)16(17)21/h2-6,12,14H,7-11H2,1H3,(H2,17,21)(H,18,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -2.34353  SlogP: 1.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509792  Sterimol/B1: 2.26201  Sterimol/B2: 2.446  Sterimol/B3: 4.56303
  Sterimol/B4: 6.18693  Sterimol/L: 17.9089 
 
 Surface and Volume Properties
  Accessible surface: 554.299  Positive charged surface: 384.011  Negative charged surface: 170.288  Volume: 291.625
  Hydrophobic surface: 405.991  Hydrophilic surface: 148.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01270447
ENAMINE-ZINC02643575