MMsINC Database Search


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MMsINC code: MMs00748843

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1)C(C)C)C

InChI:

InChI=1/C14H20N2O3/c1-9(2)11-4-6-12(7-5-11)16-14(19)13(18)15-8-10(3)17/h4-7,9-10,17H,8H2,1-3H3,(H,15,18)(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4385 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.38857	SlogP: 1.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0355334	Sterimol/B1: 2.3042	Sterimol/B2: 2.48181	Sterimol/B3: 4.42216
Sterimol/B4: 5.73816	Sterimol/L: 17.7417

Surface and Volume Properties
Accessible surface: 541.16	Positive charged surface: 357.921	Negative charged surface: 183.239	Volume: 264.5
Hydrophobic surface: 336.344	Hydrophilic surface: 204.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.