MMsINC Database Search


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MMsINC code: MMs00853970

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O=C(C)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H17NO2/c1-14(22)15-9-11-18(12-10-15)21-20(23)13-17-7-4-6-16-5-2-3-8-19(16)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)=96.3725 kcal/mol

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

Topological Properties
Globularity: 0.0937843	Sterimol/B1: 3.24359	Sterimol/B2: 4.43302	Sterimol/B3: 4.64967
Sterimol/B4: 5.44612	Sterimol/L: 16.5573

Surface and Volume Properties
Accessible surface: 568.73	Positive charged surface: 315.139	Negative charged surface: 244.089	Volume: 302.25
Hydrophobic surface: 491.778	Hydrophilic surface: 76.952

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.