MMsINC Database Search


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MMsINC code: MMs02220420

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c1c(ccc2C)C)c1ccccc1

InChI:

InChI=1/C16H13NO2/c1-10-8-9-11(2)14-13(10)15(18)17(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1592 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.70643	SlogP: 3.10404	Reactive groups: 0

Topological Properties
Globularity: 0.00974412	Sterimol/B1: 1.969	Sterimol/B2: 2.51237	Sterimol/B3: 2.51681
Sterimol/B4: 7.77055	Sterimol/L: 13.7358

Surface and Volume Properties
Accessible surface: 461.922	Positive charged surface: 258.777	Negative charged surface: 203.146	Volume: 241.625
Hydrophobic surface: 409.378	Hydrophilic surface: 52.544

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.