MMsINC Database Search


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MMsINC code: MMs01946855

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂

SMILES:

Clc1ccc(N2C(=O)C(NCCc3c4c([nH]c3)cccc4)CC2=O)cc1

InChI:

InChI=1/C20H18ClN3O2/c21-14-5-7-15(8-6-14)24-19(25)11-18(20(24)26)22-10-9-13-12-23-17-4-2-1-3-16(13)17/h1-8,12,18,22-23H,9-11H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3612 kcal/mol

Physical Properties
Molecular Weight: 367.836 g/mol	logS: -4.51955	SlogP: 3.28547	Reactive groups: 0

Topological Properties
Globularity: 0.04442	Sterimol/B1: 2.82554	Sterimol/B2: 3.11771	Sterimol/B3: 3.45098
Sterimol/B4: 8.0395	Sterimol/L: 17.4491

Surface and Volume Properties
Accessible surface: 632.851	Positive charged surface: 330.615	Negative charged surface: 297.795	Volume: 341.125
Hydrophobic surface: 503.155	Hydrophilic surface: 129.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.