MMsINC Database Search


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MMsINC code: MMs03510972

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)C1CCCN(C1)C(C)c1ncc(cc1)C

InChI:

InChI=1/C14H20N2O2/c1-10-5-6-13(15-8-10)11(2)16-7-3-4-12(9-16)14(17)18/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,17,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3037 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -0.94349	SlogP: 2.34312	Reactive groups: 0

Topological Properties
Globularity: 0.103296	Sterimol/B1: 2.86851	Sterimol/B2: 3.83611	Sterimol/B3: 4.16873
Sterimol/B4: 6.42937	Sterimol/L: 13.1112

Surface and Volume Properties
Accessible surface: 482.135	Positive charged surface: 345.829	Negative charged surface: 136.305	Volume: 251.25
Hydrophobic surface: 370.226	Hydrophilic surface: 111.909

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.