MMsINC Database Search


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MMsINC code: MMs02709132

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCCCCC1)c1cc(ccc1)C

InChI:

InChI=1/C16H23NO/c1-13-8-7-9-14(12-13)16(18)17-15-10-5-3-2-4-6-11-15/h7-9,12,15H,2-6,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1137 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.50651	SlogP: 3.83772	Reactive groups: 0

Topological Properties
Globularity: 0.0807507	Sterimol/B1: 2.47682	Sterimol/B2: 3.18706	Sterimol/B3: 4.48619
Sterimol/B4: 5.72876	Sterimol/L: 14.7243

Surface and Volume Properties
Accessible surface: 496.236	Positive charged surface: 329.26	Negative charged surface: 166.976	Volume: 263.25
Hydrophobic surface: 463.312	Hydrophilic surface: 32.924

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.