MMsINC Database Search


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MMsINC code: MMs02308037

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

Oc1cc(C)c(NC2=CC(=O)c3c(cccc3)C2=O)cc1C(C)C

InChI:

InChI=1/C20H19NO3/c1-11(2)15-9-16(12(3)8-18(15)22)21-17-10-19(23)13-6-4-5-7-14(13)20(17)24/h4-11,21-22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.434 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.29514	SlogP: 4.19902	Reactive groups: 1

Topological Properties
Globularity: 0.143242	Sterimol/B1: 2.06452	Sterimol/B2: 3.29682	Sterimol/B3: 4.82393
Sterimol/B4: 8.72761	Sterimol/L: 14.3335

Surface and Volume Properties
Accessible surface: 550.672	Positive charged surface: 328.25	Negative charged surface: 222.422	Volume: 314
Hydrophobic surface: 397.993	Hydrophilic surface: 152.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.