MMsINC Database Search


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MMsINC code: MMs01995380

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(NC(C)C)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C14H20N2O3/c1-9(2)15-12(14(18)19)8-13(17)16-11-6-4-5-10(3)7-11/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3279 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.36001	SlogP: 1.77482	Reactive groups: 0

Topological Properties
Globularity: 0.116338	Sterimol/B1: 2.40996	Sterimol/B2: 2.82011	Sterimol/B3: 5.09295
Sterimol/B4: 6.1486	Sterimol/L: 13.6006

Surface and Volume Properties
Accessible surface: 514.467	Positive charged surface: 336.221	Negative charged surface: 178.246	Volume: 264.375
Hydrophobic surface: 355.955	Hydrophilic surface: 158.512

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