MMsINC Database Search


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MMsINC code: MMs00315097

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1ccc(N2OC3C(C2c2ccc(N(C)C)cc2)C(=O)N(C(C)C)C3=O)cc1

InChI:

InChI=1/C22H24ClN3O3/c1-13(2)25-21(27)18-19(14-5-9-16(10-6-14)24(3)4)26(29-20(18)22(25)28)17-11-7-15(23)8-12-17/h5-13,18-20H,1-4H3/t18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.365 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -4.92198	SlogP: 3.7564	Reactive groups: 1

Topological Properties
Globularity: 0.117222	Sterimol/B1: 2.2492	Sterimol/B2: 3.81701	Sterimol/B3: 5.7228
Sterimol/B4: 7.01561	Sterimol/L: 16.2643

Surface and Volume Properties
Accessible surface: 634.921	Positive charged surface: 395.836	Negative charged surface: 239.085	Volume: 383.5
Hydrophobic surface: 508.928	Hydrophilic surface: 125.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.