MMsINC Database Search


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MMsINC code: MMs03688764

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

Oc1ccccc1CN1CCC(CC1)C(=O)NC(C)C

InChI:

InChI=1/C16H24N2O2/c1-12(2)17-16(20)13-7-9-18(10-8-13)11-14-5-3-4-6-15(14)19/h3-6,12-13,19H,7-11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4012 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.03023	SlogP: 2.3952	Reactive groups: 0

Topological Properties
Globularity: 0.078371	Sterimol/B1: 2.27084	Sterimol/B2: 3.55277	Sterimol/B3: 4.00187
Sterimol/B4: 6.69219	Sterimol/L: 15.7087

Surface and Volume Properties
Accessible surface: 544.163	Positive charged surface: 392.591	Negative charged surface: 151.573	Volume: 289.5
Hydrophobic surface: 422.641	Hydrophilic surface: 121.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03688765
PUBCHEM-ZINC06364684