MMsINC Database Search


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MMsINC code: MMs00820583

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O(CC=C)c1ccccc1CN1CCCCC1C

InChI:

InChI=1/C16H23NO/c1-3-12-18-16-10-5-4-9-15(16)13-17-11-7-6-8-14(17)2/h3-5,9-10,14H,1,6-8,11-13H2,2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1154 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -2.8843	SlogP: 3.8922	Reactive groups: 0

Topological Properties
Globularity: 0.179533	Sterimol/B1: 2.33819	Sterimol/B2: 5.20736	Sterimol/B3: 5.28968
Sterimol/B4: 6.64111	Sterimol/L: 12.0286

Surface and Volume Properties
Accessible surface: 497.314	Positive charged surface: 335.305	Negative charged surface: 162.009	Volume: 268.875
Hydrophobic surface: 416.48	Hydrophilic surface: 80.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00820584
CHEMBRIDGE-ZINC04988083