MMsINC Database Search


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MMsINC code: MMs03835903

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\CCCOCC

InChI:

InChI=1/C14H18N2O2/c1-2-18-9-5-8-15-10-12-11-6-3-4-7-13(11)16-14(12)17/h3-4,6-7,10,16-17H,2,5,8-9H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9363 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.39659	SlogP: 2.719	Reactive groups: 0

Topological Properties
Globularity: 0.0392164	Sterimol/B1: 2.40681	Sterimol/B2: 4.43437	Sterimol/B3: 4.71186
Sterimol/B4: 5.03009	Sterimol/L: 17.9688

Surface and Volume Properties
Accessible surface: 525.264	Positive charged surface: 366.548	Negative charged surface: 152.861	Volume: 252.75
Hydrophobic surface: 410.97	Hydrophilic surface: 114.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.