MMsINC Database Search


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MMsINC code: MMs01177671

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(Cc2ccccc2)C(=O)CC)c1C

InChI:

InChI=1/C22H24ClN3O3/c1-3-20(27)24(12-17-8-5-4-6-9-17)13-21(28)25-14-22(29)26(15-25)19-11-7-10-18(23)16(19)2/h4-11H,3,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6219 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -4.34027	SlogP: 3.48632	Reactive groups: 0

Topological Properties
Globularity: 0.053823	Sterimol/B1: 2.25497	Sterimol/B2: 3.91798	Sterimol/B3: 4.17698
Sterimol/B4: 9.51791	Sterimol/L: 19.0901

Surface and Volume Properties
Accessible surface: 688.31	Positive charged surface: 385.477	Negative charged surface: 302.833	Volume: 391.75
Hydrophobic surface: 570.341	Hydrophilic surface: 117.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.