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MMsINC code: MMs03287971

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)C(CC)C

InChI:

InChI=1/C14H16N2O/c1-3-10(2)14(17)16-12-8-11-6-4-5-7-13(11)15-9-12/h4-10H,3H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9613 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.10163	SlogP: 3.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0244372	Sterimol/B1: 2.87272	Sterimol/B2: 2.95068	Sterimol/B3: 2.96081
Sterimol/B4: 5.52317	Sterimol/L: 15.1543

Surface and Volume Properties
Accessible surface: 463.177	Positive charged surface: 301.248	Negative charged surface: 156.471	Volume: 237
Hydrophobic surface: 365.174	Hydrophilic surface: 98.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.