MMsINC Database Search


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MMsINC code: MMs02749126

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1cc(C(=O)Nc2ccccc2C)c(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C20H16ClN3O2/c1-13-4-2-3-5-17(13)23-20(26)16-12-15(21)6-7-18(16)24-19(25)14-8-10-22-11-9-14/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.217 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.96148	SlogP: 4.54802	Reactive groups: 0

Topological Properties
Globularity: 0.0495271	Sterimol/B1: 2.31278	Sterimol/B2: 4.29011	Sterimol/B3: 6.04008
Sterimol/B4: 7.312	Sterimol/L: 15.4362

Surface and Volume Properties
Accessible surface: 606.756	Positive charged surface: 333.717	Negative charged surface: 273.039	Volume: 334.625
Hydrophobic surface: 543.377	Hydrophilic surface: 63.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.