MMsINC Database Search


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MMsINC code: MMs02419584

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/C1CCCCC1

InChI:

InChI=1/C14H16N2O/c17-14-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h4-5,8-10H,1-3,6-7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3377 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.60663	SlogP: 2.7605	Reactive groups: 0

Topological Properties
Globularity: 0.081141	Sterimol/B1: 2.44812	Sterimol/B2: 3.62284	Sterimol/B3: 3.62641
Sterimol/B4: 5.82711	Sterimol/L: 14.5296

Surface and Volume Properties
Accessible surface: 458.398	Positive charged surface: 309.031	Negative charged surface: 149.367	Volume: 230.75
Hydrophobic surface: 380.42	Hydrophilic surface: 77.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.