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FDA-ZINC01850621

 MMsINC code: MMs01725694
Type: Neutral
Formula: C16H25N3O
SMILES:   O=C(N(C(CN1CCCCC1)C)c1ncccc1)CC
InChI:   InChI=1/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -1.72248  SlogP: 2.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311995  Sterimol/B1: 2.38635  Sterimol/B2: 2.89993  Sterimol/B3: 6.29036
  Sterimol/B4: 8.2752  Sterimol/L: 11.9263 
 
 Surface and Volume Properties
  Accessible surface: 506.976  Positive charged surface: 375.5  Negative charged surface: 131.476  Volume: 289.5
  Hydrophobic surface: 447.389  Hydrophilic surface: 59.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725695
FDA-ZINC01850621