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PUBCHEM-ZINC00252377

 MMsINC code: MMs02645696
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(N1CCCCC1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H21N3O/c17-14(16(20)19-8-4-1-5-9-19)10-12-11-18-15-7-3-2-6-13(12)15/h2-3,6-7,11,14,18H,1,4-5,8-10,17H2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.2219  SlogP: 2.05017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472421  Sterimol/B1: 2.82924  Sterimol/B2: 3.18201  Sterimol/B3: 3.18692
  Sterimol/B4: 5.93305  Sterimol/L: 15.6607 
 
 Surface and Volume Properties
  Accessible surface: 510.582  Positive charged surface: 351.839  Negative charged surface: 154.594  Volume: 275.375
  Hydrophobic surface: 394.756  Hydrophilic surface: 115.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02645697
PUBCHEM-ZINC00252377