MMsINC Database Search


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MMsINC code: MMs01058940

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccccc1CNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C22H19ClN4O/c1-15-26-20-7-4-12-24-22(20)27(15)18-10-8-16(9-11-18)13-21(28)25-14-17-5-2-3-6-19(17)23/h2-12H,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.187 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.20345	SlogP: 4.50759	Reactive groups: 0

Topological Properties
Globularity: 0.0434656	Sterimol/B1: 1.96977	Sterimol/B2: 3.87257	Sterimol/B3: 4.34626
Sterimol/B4: 8.42749	Sterimol/L: 20.5908

Surface and Volume Properties
Accessible surface: 670.333	Positive charged surface: 392.592	Negative charged surface: 277.741	Volume: 367.625
Hydrophobic surface: 592.657	Hydrophilic surface: 77.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.