MMsINC Database Search


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MMsINC code: MMs01231432

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O=C(C)c1cc(NC(=O)Cc2c3c(ccc2)cccc3)ccc1

InChI:

InChI=1/C20H17NO2/c1-14(22)16-8-5-10-18(12-16)21-20(23)13-17-9-4-7-15-6-2-3-11-19(15)17/h2-12H,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6226 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.60649	SlogP: 4.22357	Reactive groups: 0

Topological Properties
Globularity: 0.135949	Sterimol/B1: 2.65317	Sterimol/B2: 3.40468	Sterimol/B3: 5.47741
Sterimol/B4: 6.69992	Sterimol/L: 14.9066

Surface and Volume Properties
Accessible surface: 569.054	Positive charged surface: 314.99	Negative charged surface: 244.956	Volume: 302.25
Hydrophobic surface: 494.479	Hydrophilic surface: 74.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.