MMsINC Database Search


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MMsINC code: MMs00602813

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C)c1cc2c([nH]cc2CCN2C(=O)CCC2=O)cc1

InChI:

InChI=1/C15H16N2O3/c1-20-11-2-3-13-12(8-11)10(9-16-13)6-7-17-14(18)4-5-15(17)19/h2-3,8-9,16H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3345 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.12676	SlogP: 1.86797	Reactive groups: 0

Topological Properties
Globularity: 0.0279185	Sterimol/B1: 2.56163	Sterimol/B2: 2.73276	Sterimol/B3: 2.86055
Sterimol/B4: 7.65958	Sterimol/L: 14.5852

Surface and Volume Properties
Accessible surface: 503.576	Positive charged surface: 332.836	Negative charged surface: 165.876	Volume: 257.625
Hydrophobic surface: 370.578	Hydrophilic surface: 132.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.