MMsINC Database Search


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MMsINC code: MMs02345882

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1NC(=CC=C1CC)c1[nH]c2c(cccc2)c1CCO

InChI:

InChI=1/C17H18N2O2/c1-2-11-7-8-15(19-17(11)21)16-13(9-10-20)12-5-3-4-6-14(12)18-16/h3-8,18,20H,2,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1859 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.56452	SlogP: 2.50977	Reactive groups: 0

Topological Properties
Globularity: 0.0687652	Sterimol/B1: 3.07269	Sterimol/B2: 4.23329	Sterimol/B3: 5.02865
Sterimol/B4: 5.18441	Sterimol/L: 15.8236

Surface and Volume Properties
Accessible surface: 524.569	Positive charged surface: 332.405	Negative charged surface: 188.057	Volume: 279.625
Hydrophobic surface: 375.851	Hydrophilic surface: 148.718

Pharmacophoric Properties
Hydrogen bond donors: 3	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.