MMsINC Database Search


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MMsINC code: MMs03426761

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cccc(NC(=O)Cn2c3c(cccc3)c(C=O)c2C)c1C

InChI:

InChI=1/C19H17ClN2O2/c1-12-16(20)7-5-8-17(12)21-19(24)10-22-13(2)15(11-23)14-6-3-4-9-18(14)22/h3-9,11H,10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9508 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.77948	SlogP: 4.62914	Reactive groups: 1

Topological Properties
Globularity: 0.13491	Sterimol/B1: 2.27032	Sterimol/B2: 4.49713	Sterimol/B3: 5.95417
Sterimol/B4: 6.10666	Sterimol/L: 16.0351

Surface and Volume Properties
Accessible surface: 575.857	Positive charged surface: 299.991	Negative charged surface: 269.834	Volume: 319.125
Hydrophobic surface: 493.313	Hydrophilic surface: 82.544

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.