MMsINC Database Search


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MMsINC code: MMs02614885

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C(=O)CCCNC(=O)c1cc2[nH]ccc2cc1)C

InChI:

InChI=1/C14H16N2O3/c1-19-13(17)3-2-7-16-14(18)11-5-4-10-6-8-15-12(10)9-11/h4-6,8-9,15H,2-3,7H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6716 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.31277	SlogP: 1.8509	Reactive groups: 1

Topological Properties
Globularity: 0.00830862	Sterimol/B1: 2.37567	Sterimol/B2: 2.37686	Sterimol/B3: 3.43934
Sterimol/B4: 4.86141	Sterimol/L: 19.2204

Surface and Volume Properties
Accessible surface: 523.282	Positive charged surface: 343.341	Negative charged surface: 173.713	Volume: 252.5
Hydrophobic surface: 384.106	Hydrophilic surface: 139.176

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

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.