MMsINC Database Search


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MMsINC code: MMs01153566

Type: Neutral
Formula: C₂₂H₂₂ClN₃O

SMILES:

Clc1cc(-n2nc(cc2C(=O)N2CCC(CC2)C)-c2ccccc2)ccc1

InChI:

InChI=1/C22H22ClN3O/c1-16-10-12-25(13-11-16)22(27)21-15-20(17-6-3-2-4-7-17)24-26(21)19-9-5-8-18(23)14-19/h2-9,14-16H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3483 kcal/mol

Physical Properties
Molecular Weight: 379.891 g/mol	logS: -6.13069	SlogP: 5.0648	Reactive groups: 0

Topological Properties
Globularity: 0.072896	Sterimol/B1: 2.3333	Sterimol/B2: 3.62219	Sterimol/B3: 5.04259
Sterimol/B4: 10.3589	Sterimol/L: 15.6673

Surface and Volume Properties
Accessible surface: 644.891	Positive charged surface: 359.745	Negative charged surface: 285.147	Volume: 364.5
Hydrophobic surface: 586.247	Hydrophilic surface: 58.644

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.