MMsINC Database Search


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MMsINC code: MMs00464841

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCOC)C1=O)C

InChI:

InChI=1/C19H23N3O4/c1-19-17-13(14-10-12(26-3)4-5-15(14)20-17)6-7-22(19)16(23)11-21(18(19)24)8-9-25-2/h4-5,10,20H,6-9,11H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.067 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -2.78736	SlogP: 1.57647	Reactive groups: 0

Topological Properties
Globularity: 0.0882894	Sterimol/B1: 2.09549	Sterimol/B2: 4.98066	Sterimol/B3: 5.02192
Sterimol/B4: 6.2822	Sterimol/L: 17.3643

Surface and Volume Properties
Accessible surface: 588.603	Positive charged surface: 454.9	Negative charged surface: 128.831	Volume: 335.25
Hydrophobic surface: 492.463	Hydrophilic surface: 96.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.