MMsINC Database Search


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MMsINC code: MMs01937182

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)c1[nH]c2cc(OC)c(OC)cc2c1)C

InChI:

InChI=1/C17H22N2O4/c1-10-8-19(9-11(2)23-10)17(20)14-5-12-6-15(21-3)16(22-4)7-13(12)18-14/h5-7,10-11,18H,8-9H2,1-4H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.253 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.9145	SlogP: 2.4345	Reactive groups: 0

Topological Properties
Globularity: 0.0698297	Sterimol/B1: 2.35266	Sterimol/B2: 3.05365	Sterimol/B3: 4.75599
Sterimol/B4: 6.64654	Sterimol/L: 15.646

Surface and Volume Properties
Accessible surface: 569.312	Positive charged surface: 424.23	Negative charged surface: 139.584	Volume: 303.125
Hydrophobic surface: 454.654	Hydrophilic surface: 114.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.