MMsINC Database Search


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MMsINC code: MMs00392696

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1nc2c(cc1CN(CCOC)C(=O)Nc1ccccc1C)cc(cc2)C

InChI:

InChI=1/C22H24ClN3O2/c1-15-8-9-20-17(12-15)13-18(21(23)24-20)14-26(10-11-28-3)22(27)25-19-7-5-4-6-16(19)2/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9181 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -5.50122	SlogP: 5.45194	Reactive groups: 0

Topological Properties
Globularity: 0.175097	Sterimol/B1: 2.48007	Sterimol/B2: 3.2385	Sterimol/B3: 6.50043
Sterimol/B4: 8.39168	Sterimol/L: 15.148

Surface and Volume Properties
Accessible surface: 673.003	Positive charged surface: 406.862	Negative charged surface: 261.022	Volume: 386.5
Hydrophobic surface: 628.343	Hydrophilic surface: 44.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.