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MMsINC code: MMs00960968

Type: Neutral
Formula: C₂₂H₂₀ClN₅O

SMILES:

Clc1ccc(cc1)-c1nn2c(N=C(C)C(CCC(=O)Nc3cccnc3)=C2C)c1

InChI:

InChI=1/C22H20ClN5O/c1-14-19(9-10-22(29)26-18-4-3-11-24-13-18)15(2)28-21(25-14)12-20(27-28)16-5-7-17(23)8-6-16/h3-8,11-13H,9-10H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.135 kcal/mol

Physical Properties
Molecular Weight: 405.889 g/mol	logS: -4.85795	SlogP: 5.3544	Reactive groups: 0

Topological Properties
Globularity: 0.0305641	Sterimol/B1: 2.39902	Sterimol/B2: 2.77528	Sterimol/B3: 4.62341
Sterimol/B4: 7.74199	Sterimol/L: 23.2065

Surface and Volume Properties
Accessible surface: 686.813	Positive charged surface: 379.395	Negative charged surface: 307.419	Volume: 380.625
Hydrophobic surface: 593.423	Hydrophilic surface: 93.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.