MMsINC Database Search


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MMsINC code: MMs01210269

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1cc2N(C(CC)C(=O)NC(C)C)C(=O)N(C(=O)c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C22H24ClN3O3/c1-5-18(20(27)24-13(2)3)26-19-12-15(23)9-10-17(19)21(28)25(22(26)29)16-8-6-7-14(4)11-16/h6-13,18H,5H2,1-4H3,(H,24,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.752 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -6.11396	SlogP: 4.53842	Reactive groups: 0

Topological Properties
Globularity: 0.196912	Sterimol/B1: 2.48376	Sterimol/B2: 6.67856	Sterimol/B3: 6.77378
Sterimol/B4: 7.26239	Sterimol/L: 15.4221

Surface and Volume Properties
Accessible surface: 681.526	Positive charged surface: 379.545	Negative charged surface: 301.981	Volume: 390.25
Hydrophobic surface: 560.807	Hydrophilic surface: 120.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.