MMsINC Database Search


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MMsINC code: MMs00325622

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C17H22N2O4/c1-11(2)10-23-17(21)19-15(16(20)22-3)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,11,15,18H,8,10H2,1-3H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1633 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.09812	SlogP: 2.63417	Reactive groups: 0

Topological Properties
Globularity: 0.12062	Sterimol/B1: 3.42826	Sterimol/B2: 4.7957	Sterimol/B3: 5.58023
Sterimol/B4: 7.38869	Sterimol/L: 14.7684

Surface and Volume Properties
Accessible surface: 610.682	Positive charged surface: 416.945	Negative charged surface: 189.991	Volume: 313
Hydrophobic surface: 452.159	Hydrophilic surface: 158.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.