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MMsINC code: MMs00973677

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OC(CN1CCC(CC1)C)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C16H22N2O/c1-12-5-8-18(9-6-12)11-16(19)14-3-2-13-4-7-17-15(13)10-14/h2-4,7,10,12,16-17,19H,5-6,8-9,11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3172 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.61306	SlogP: 3.0287	Reactive groups: 0

Topological Properties
Globularity: 0.048069	Sterimol/B1: 3.51615	Sterimol/B2: 3.58334	Sterimol/B3: 3.59271
Sterimol/B4: 4.50699	Sterimol/L: 16.6186

Surface and Volume Properties
Accessible surface: 510.513	Positive charged surface: 352.765	Negative charged surface: 152.35	Volume: 271.875
Hydrophobic surface: 398.07	Hydrophilic surface: 112.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00973678
CHEMDIV-ZINC04959119