MMsINC Database Search


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MMsINC code: MMs01131280

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

o1c2cc(n(c2cc1)CC(C)=C)C(=O)NCCC

InChI:

InChI=1/C14H18N2O2/c1-4-6-15-14(17)12-8-13-11(5-7-18-13)16(12)9-10(2)3/h5,7-8H,2,4,6,9H2,1,3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7721 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.47745	SlogP: 3.2166	Reactive groups: 0

Topological Properties
Globularity: 0.05199	Sterimol/B1: 2.8584	Sterimol/B2: 3.35904	Sterimol/B3: 4.77974
Sterimol/B4: 5.09111	Sterimol/L: 14.5132

Surface and Volume Properties
Accessible surface: 487.801	Positive charged surface: 302.063	Negative charged surface: 185.739	Volume: 252.75
Hydrophobic surface: 376.587	Hydrophilic surface: 111.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.