MMsINC Database Search


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MMsINC code: MMs01145453

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)Nc1ccc(cc1)C)-c1n(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.303 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -5.57112	SlogP: 5.45112	Reactive groups: 0

Topological Properties
Globularity: 0.046817	Sterimol/B1: 3.93652	Sterimol/B2: 4.11603	Sterimol/B3: 4.22829
Sterimol/B4: 9.33995	Sterimol/L: 17.8529

Surface and Volume Properties
Accessible surface: 661.008	Positive charged surface: 356.44	Negative charged surface: 304.567	Volume: 371.75
Hydrophobic surface: 602.798	Hydrophilic surface: 58.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.