MMsINC Database Search


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MMsINC code: MMs01123546

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

o1cc(cc1)C(=O)N1CCCCC1C(=O)NC(C)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)15-13(17)12-5-3-4-7-16(12)14(18)11-6-8-19-9-11/h6,8-10,12H,3-5,7H2,1-2H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9889 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.60481	SlogP: 1.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0874311	Sterimol/B1: 2.24966	Sterimol/B2: 4.30425	Sterimol/B3: 5.3702
Sterimol/B4: 5.95105	Sterimol/L: 12.8548

Surface and Volume Properties
Accessible surface: 492.905	Positive charged surface: 318.153	Negative charged surface: 174.751	Volume: 260.875
Hydrophobic surface: 394.379	Hydrophilic surface: 98.526

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

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.