MMsINC Database Search


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MMsINC code: MMs00251698

Type: Neutral
Formula: C₂₂H₂₄ClN₃O

SMILES:

Clc1nc2c(cc1CN(C(C)C)C(=O)Nc1ccccc1)cc(cc2C)C

InChI:

InChI=1/C22H24ClN3O/c1-14(2)26(22(27)24-19-8-6-5-7-9-19)13-18-12-17-11-15(3)10-16(4)20(17)25-21(18)23/h5-12,14H,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9797 kcal/mol

Physical Properties
Molecular Weight: 381.907 g/mol	logS: -6.013	SlogP: 6.21394	Reactive groups: 0

Topological Properties
Globularity: 0.0993703	Sterimol/B1: 3.32183	Sterimol/B2: 3.7872	Sterimol/B3: 4.36883
Sterimol/B4: 8.90578	Sterimol/L: 15.4618

Surface and Volume Properties
Accessible surface: 637.049	Positive charged surface: 361.744	Negative charged surface: 270.298	Volume: 373.5
Hydrophobic surface: 557.075	Hydrophilic surface: 79.974

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.