MMsINC Database Search


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MMsINC code: MMs02826831

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N1CCCCC1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H19NO/c1-13-6-4-5-11-18(13)17(19)16-10-9-14-7-2-3-8-15(14)12-16/h2-3,7-10,12-13H,4-6,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.967 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.38426	SlogP: 3.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0404373	Sterimol/B1: 2.22302	Sterimol/B2: 2.52745	Sterimol/B3: 3.88457
Sterimol/B4: 6.68441	Sterimol/L: 14.5243

Surface and Volume Properties
Accessible surface: 468.259	Positive charged surface: 304.394	Negative charged surface: 155.219	Volume: 261.875
Hydrophobic surface: 430.996	Hydrophilic surface: 37.263

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.