MMsINC Database Search


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MMsINC code: MMs01058985

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccc(NC(=O)Cc2ccc(-n3c4ncccc4nc3CC)cc2)cc1

InChI:

InChI=1/C22H19ClN4O/c1-2-20-26-19-4-3-13-24-22(19)27(20)18-11-5-15(6-12-18)14-21(28)25-17-9-7-16(23)8-10-17/h3-13H,2,14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.041 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.46118	SlogP: 4.81744	Reactive groups: 0

Topological Properties
Globularity: 0.0465695	Sterimol/B1: 2.55075	Sterimol/B2: 3.22492	Sterimol/B3: 4.11183
Sterimol/B4: 9.09993	Sterimol/L: 18.5341

Surface and Volume Properties
Accessible surface: 678.656	Positive charged surface: 404.806	Negative charged surface: 273.85	Volume: 368.125
Hydrophobic surface: 586.521	Hydrophilic surface: 92.135

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.