MMsINC Database Search


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MMsINC code: MMs00783702

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(C(=O)N1CCN(CC1)CCc1ccccc1)C

InChI:

InChI=1/C14H20N2O2/c1-18-14(17)16-11-9-15(10-12-16)8-7-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1705 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.61004	SlogP: 1.61307	Reactive groups: 0

Topological Properties
Globularity: 0.0486806	Sterimol/B1: 2.68232	Sterimol/B2: 2.90743	Sterimol/B3: 3.82176
Sterimol/B4: 5.18269	Sterimol/L: 16.8481

Surface and Volume Properties
Accessible surface: 510.305	Positive charged surface: 390.299	Negative charged surface: 120.006	Volume: 257.125
Hydrophobic surface: 470.068	Hydrophilic surface: 40.237

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

MMs00783703
CHEMBRIDGE-ZINC04750227