MMsINC Database Search


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MMsINC code: MMs03018623

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

O=C(NCC(CCC)CCC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H25NO/c1-3-8-15(9-4-2)14-20-19(21)18-13-7-11-16-10-5-6-12-17(16)18/h5-7,10-13,15H,3-4,8-9,14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2088 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -6.20052	SlogP: 4.786	Reactive groups: 0

Topological Properties
Globularity: 0.0577442	Sterimol/B1: 2.109	Sterimol/B2: 2.55329	Sterimol/B3: 4.43322
Sterimol/B4: 8.62234	Sterimol/L: 16.1323

Surface and Volume Properties
Accessible surface: 573.663	Positive charged surface: 370.928	Negative charged surface: 192.793	Volume: 312.125
Hydrophobic surface: 499.988	Hydrophilic surface: 73.675

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.