MMsINC Database Search


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MMsINC code: MMs02954251

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O4/c1-23-14-8-11(9-15(24-2)17(14)25-3)18(22)19-10-16-20-12-6-4-5-7-13(12)21-16/h4-9H,10H2,1-3H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6454 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.70157	SlogP: 2.7851	Reactive groups: 0

Topological Properties
Globularity: 0.0461788	Sterimol/B1: 2.35752	Sterimol/B2: 3.78008	Sterimol/B3: 4.13081
Sterimol/B4: 8.11193	Sterimol/L: 17.3231

Surface and Volume Properties
Accessible surface: 627.757	Positive charged surface: 461.804	Negative charged surface: 165.953	Volume: 320.125
Hydrophobic surface: 510.816	Hydrophilic surface: 116.941

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.