MMsINC Database Search


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MMsINC code: MMs00074580

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O1c2c(C=C(C3=NC(Cc4c3cccc4)(C)C)C1=O)cccc2

InChI:

InChI=1/C20H17NO2/c1-20(2)12-14-8-3-5-9-15(14)18(21-20)16-11-13-7-4-6-10-17(13)23-19(16)22/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.03 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.8129	SlogP: 3.81297	Reactive groups: 0

Topological Properties
Globularity: 0.122504	Sterimol/B1: 2.25097	Sterimol/B2: 4.04525	Sterimol/B3: 4.29326
Sterimol/B4: 8.62871	Sterimol/L: 14.3829

Surface and Volume Properties
Accessible surface: 538.601	Positive charged surface: 307.136	Negative charged surface: 231.465	Volume: 298.25
Hydrophobic surface: 443.036	Hydrophilic surface: 95.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.