MMsINC Database Search


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MMsINC code: MMs01385537

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCC(C)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O/c1-11(2)9-17-15(18)8-7-12-10-16-14-6-4-3-5-13(12)14/h3-6,10-11,16H,7-9H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5282 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.49505	SlogP: 2.87267	Reactive groups: 0

Topological Properties
Globularity: 0.046239	Sterimol/B1: 3.03982	Sterimol/B2: 3.35699	Sterimol/B3: 4.52914
Sterimol/B4: 4.77768	Sterimol/L: 16.3232

Surface and Volume Properties
Accessible surface: 515.067	Positive charged surface: 344.523	Negative charged surface: 166.339	Volume: 259.25
Hydrophobic surface: 384.452	Hydrophilic surface: 130.615

Pharmacophoric Properties
Hydrogen bond donors: 2	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.