MMsINC Database Search


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MMsINC code: MMs00066177

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1c2c(c(C(=O)c3ccccc3)c1C)c(CN(C)C)c(O)cc2

InChI:

InChI=1/C19H19NO3/c1-12-17(19(22)13-7-5-4-6-8-13)18-14(11-20(2)3)15(21)9-10-16(18)23-12/h4-10,21H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2076 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.72591	SlogP: 4.00582	Reactive groups: 0

Topological Properties
Globularity: 0.258595	Sterimol/B1: 2.23395	Sterimol/B2: 2.42459	Sterimol/B3: 6.17631
Sterimol/B4: 8.38076	Sterimol/L: 12.4024

Surface and Volume Properties
Accessible surface: 530.822	Positive charged surface: 350.432	Negative charged surface: 178.863	Volume: 307.25
Hydrophobic surface: 460.319	Hydrophilic surface: 70.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00066178
ASINEX-ZINC00054945