MMsINC Database Search


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MMsINC code: MMs02737968

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H18ClN3O2/c1-13-19(20(25-27-13)16-7-2-4-8-17(16)22)21(26)23-11-10-14-12-24-18-9-5-3-6-15(14)18/h2-9,12,24H,10-11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8308 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.73949	SlogP: 4.75719	Reactive groups: 0

Topological Properties
Globularity: 0.0628689	Sterimol/B1: 2.0381	Sterimol/B2: 3.25888	Sterimol/B3: 4.81971
Sterimol/B4: 10.3376	Sterimol/L: 15.6558

Surface and Volume Properties
Accessible surface: 646.666	Positive charged surface: 329.336	Negative charged surface: 313.057	Volume: 352.125
Hydrophobic surface: 547.705	Hydrophilic surface: 98.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.