MMsINC Database Search


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MMsINC code: MMs03117911

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(-n2nc(cc2C(=O)Nc2ccc(cc2)C)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C22H19ClN4O/c1-15-8-10-17(11-9-15)24-22(28)21-14-19(20-7-4-12-26(20)2)25-27(21)18-6-3-5-16(23)13-18/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)=96.9138 kcal/mol

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

Topological Properties
Globularity: 0.0286462	Sterimol/B1: 3.40632	Sterimol/B2: 3.6392	Sterimol/B3: 4.18044
Sterimol/B4: 9.76602	Sterimol/L: 17.8277

Surface and Volume Properties
Accessible surface: 667.299	Positive charged surface: 341.704	Negative charged surface: 325.594	Volume: 366.5
Hydrophobic surface: 599.214	Hydrophilic surface: 68.085

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.