MMsINC Database Search


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MMsINC code: MMs00979783

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(C)c1c(CC)c([nH]c1C)C(=O)NC1CCCC1

InChI:

InChI=1/C15H22N2O2/c1-4-12-13(10(3)18)9(2)16-14(12)15(19)17-11-7-5-6-8-11/h11,16H,4-8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4523 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.38442	SlogP: 2.76049	Reactive groups: 0

Topological Properties
Globularity: 0.0777163	Sterimol/B1: 2.39523	Sterimol/B2: 2.54117	Sterimol/B3: 4.51855
Sterimol/B4: 7.82683	Sterimol/L: 14.9883

Surface and Volume Properties
Accessible surface: 517.844	Positive charged surface: 359.699	Negative charged surface: 158.145	Volume: 271.25
Hydrophobic surface: 415.218	Hydrophilic surface: 102.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.