MMsINC Database Search


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MMsINC code: MMs01013606

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1ccccc1NC(=O)N1CCC(=CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18ClN3O/c21-17-6-2-4-8-19(17)23-20(25)24-11-9-14(10-12-24)16-13-22-18-7-3-1-5-15(16)18/h1-9,13,22H,10-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3348 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -4.66046	SlogP: 5.1425	Reactive groups: 0

Topological Properties
Globularity: 0.0589898	Sterimol/B1: 2.47265	Sterimol/B2: 2.66434	Sterimol/B3: 4.64015
Sterimol/B4: 7.5544	Sterimol/L: 17.7629

Surface and Volume Properties
Accessible surface: 598.711	Positive charged surface: 340.601	Negative charged surface: 254.006	Volume: 330.625
Hydrophobic surface: 510.249	Hydrophilic surface: 88.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.