MMsINC Database Search


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MMsINC code: MMs03087891

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(N)CCN1C2CCCCC2(c2c1cccc2)C

InChI:

InChI=1/C16H22N2O/c1-16-10-5-4-8-14(16)18(11-9-15(17)19)13-7-3-2-6-12(13)16/h2-3,6-7,14H,4-5,8-11H2,1H3,(H2,17,19)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.503 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.00234	SlogP: 2.5823	Reactive groups: 0

Topological Properties
Globularity: 0.119854	Sterimol/B1: 2.14392	Sterimol/B2: 4.5994	Sterimol/B3: 4.89935
Sterimol/B4: 7.18786	Sterimol/L: 12.807

Surface and Volume Properties
Accessible surface: 477.928	Positive charged surface: 329.241	Negative charged surface: 148.687	Volume: 265.125
Hydrophobic surface: 352.66	Hydrophilic surface: 125.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.