MMsINC Database Search


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MMsINC code: MMs01154740

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H22ClN3O/c1-14(2)13-23-21(26)20-12-19(17-6-4-5-7-18(17)22)24-25(20)16-10-8-15(3)9-11-16/h4-12,14H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.635 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -6.17198	SlogP: 4.88692	Reactive groups: 0

Topological Properties
Globularity: 0.0460623	Sterimol/B1: 1.99109	Sterimol/B2: 3.09678	Sterimol/B3: 3.39674
Sterimol/B4: 13.1538	Sterimol/L: 15.9429

Surface and Volume Properties
Accessible surface: 648.861	Positive charged surface: 370.081	Negative charged surface: 278.78	Volume: 359.875
Hydrophobic surface: 566.675	Hydrophilic surface: 82.186

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.