MMsINC Database Search


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MMsINC code: MMs02306383

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(\N=C\c1ccncc1)CCc1ccccc1

InChI:

InChI=1/C14H14N2O/c1-2-4-13(5-3-1)8-11-17-16-12-14-6-9-15-10-7-14/h1-7,9-10,12H,8,11H2/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0011 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.18977	SlogP: 2.67477	Reactive groups: 0

Topological Properties
Globularity: 0.0483091	Sterimol/B1: 3.51544	Sterimol/B2: 3.61707	Sterimol/B3: 3.61998
Sterimol/B4: 4.53292	Sterimol/L: 16.8152

Surface and Volume Properties
Accessible surface: 494.706	Positive charged surface: 335.925	Negative charged surface: 158.781	Volume: 235.5
Hydrophobic surface: 444.653	Hydrophilic surface: 50.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.