MMsINC Database Search


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MMsINC code: MMs02098858

Type: Neutral
Formula: C₂₂H₂₁ClN₄O₂

SMILES:

Clc1cc(NC(=O)Nc2n(Cc3ccc(OC)cc3)c(C)c(C)c2C#N)ccc1

InChI:

InChI=1/C22H21ClN4O2/c1-14-15(2)27(13-16-7-9-19(29-3)10-8-16)21(20(14)12-24)26-22(28)25-18-6-4-5-17(23)11-18/h4-11H,13H2,1-3H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.929 kcal/mol

Physical Properties
Molecular Weight: 408.889 g/mol	logS: -5.2779	SlogP: 5.59732	Reactive groups: 0

Topological Properties
Globularity: 0.0629459	Sterimol/B1: 2.2962	Sterimol/B2: 2.78234	Sterimol/B3: 5.26552
Sterimol/B4: 9.60998	Sterimol/L: 18.4416

Surface and Volume Properties
Accessible surface: 677.119	Positive charged surface: 382.386	Negative charged surface: 294.733	Volume: 384.875
Hydrophobic surface: 560.324	Hydrophilic surface: 116.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.