MMsINC Database Search


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MMsINC code: MMs01145914

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)N1CCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C22H22ClN3O/c1-16-8-7-9-17(14-16)26-21(22(27)25-12-5-2-6-13-25)15-20(24-26)18-10-3-4-11-19(18)23/h3-4,7-11,14-15H,2,5-6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.461 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -6.08939	SlogP: 5.12722	Reactive groups: 0

Topological Properties
Globularity: 0.0671829	Sterimol/B1: 2.3778	Sterimol/B2: 3.0024	Sterimol/B3: 3.83267
Sterimol/B4: 12.3835	Sterimol/L: 14.4839

Surface and Volume Properties
Accessible surface: 631.202	Positive charged surface: 371.769	Negative charged surface: 259.433	Volume: 363.625
Hydrophobic surface: 593.738	Hydrophilic surface: 37.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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.