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MMsINC code: MMs03257870

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)NCCC

InChI:

InChI=1/C15H18N2O3/c1-2-7-16-14(18)10-20-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9,17H,2,7-8,10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8391 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.81953	SlogP: 1.77977	Reactive groups: 1

Topological Properties
Globularity: 0.0334814	Sterimol/B1: 3.00176	Sterimol/B2: 3.57245	Sterimol/B3: 4.37533
Sterimol/B4: 5.04643	Sterimol/L: 18.4824

Surface and Volume Properties
Accessible surface: 552.673	Positive charged surface: 368.916	Negative charged surface: 180.717	Volume: 269.5
Hydrophobic surface: 396.844	Hydrophilic surface: 155.829

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.