MMsINC Database Search


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MMsINC code: MMs01316731

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(\N=C\1/N(CCCCC/1)C)c1ccccc1

InChI:

InChI=1/C14H18N2O/c1-16-11-7-3-6-10-13(16)15-14(17)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6351 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.54317	SlogP: 2.7311	Reactive groups: 0

Topological Properties
Globularity: 0.120186	Sterimol/B1: 2.28484	Sterimol/B2: 3.07255	Sterimol/B3: 4.11645
Sterimol/B4: 5.67153	Sterimol/L: 13.1808

Surface and Volume Properties
Accessible surface: 449.245	Positive charged surface: 309.035	Negative charged surface: 140.21	Volume: 239.25
Hydrophobic surface: 401.146	Hydrophilic surface: 48.099

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.