MMsINC Database Search


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MMsINC code: MMs03074235

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1CCCN(C1)C(CC)c1ncccc1

InChI:

InChI=1/C14H20N2O2/c1-2-13(12-7-3-4-8-15-12)16-9-5-6-11(10-16)14(17)18/h3-4,7-8,11,13H,2,5-6,9-10H2,1H3,(H,17,18)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.19 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -0.98479	SlogP: 2.4248	Reactive groups: 0

Topological Properties
Globularity: 0.242953	Sterimol/B1: 2.31426	Sterimol/B2: 2.92331	Sterimol/B3: 4.56206
Sterimol/B4: 8.56655	Sterimol/L: 12.084

Surface and Volume Properties
Accessible surface: 471.027	Positive charged surface: 334.142	Negative charged surface: 136.885	Volume: 250
Hydrophobic surface: 359.238	Hydrophilic surface: 111.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.