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CHEMDIV-ZINC04991478

 MMsINC code: MMs00977012
Type: Neutral
Formula: C16H21N3O2
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C16H21N3O2/c1-17-9-11-18(12-10-17)16(21)13-4-6-14(7-5-13)19-8-2-3-15(19)20/h4-7H,2-3,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -1.80038  SlogP: 1.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539765  Sterimol/B1: 2.52381  Sterimol/B2: 2.55823  Sterimol/B3: 4.25933
  Sterimol/B4: 6.2557  Sterimol/L: 16.5511 
 
 Surface and Volume Properties
  Accessible surface: 526.508  Positive charged surface: 401.922  Negative charged surface: 124.586  Volume: 283.5
  Hydrophobic surface: 453.262  Hydrophilic surface: 73.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00977013
CHEMDIV-ZINC04991478