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CHEMDIV-ZINC02490569

 MMsINC code: MMs00881296
Type: Neutral
Formula: C17H29N3O2
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)NCCN(CCCC)CC
InChI:   InChI=1/C17H29N3O2/c1-6-8-10-20(7-2)11-9-18-17(22)16-12(3)15(14(5)21)13(4)19-16/h19H,6-11H2,1-5H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -2.18258  SlogP: 2.68594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451169  Sterimol/B1: 2.28675  Sterimol/B2: 3.23703  Sterimol/B3: 4.05747
  Sterimol/B4: 7.63231  Sterimol/L: 18.8077 
 
 Surface and Volume Properties
  Accessible surface: 645.145  Positive charged surface: 453  Negative charged surface: 192.145  Volume: 332.5
  Hydrophobic surface: 495.029  Hydrophilic surface: 150.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00881297
CHEMDIV-ZINC02490569