MMsINC Database Search


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MMsINC code: MMs01139190

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)C(CC)c2ccccc2)C)cc1

InChI:

InChI=1/C22H24ClN3O3/c1-3-19(16-7-5-4-6-8-16)22(29)24(2)13-20(27)25-14-21(28)26(15-25)18-11-9-17(23)10-12-18/h4-12,19H,3,13-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.534 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -4.74913	SlogP: 3.1249	Reactive groups: 0

Topological Properties
Globularity: 0.0902259	Sterimol/B1: 2.55414	Sterimol/B2: 4.31385	Sterimol/B3: 5.95966
Sterimol/B4: 6.75884	Sterimol/L: 20.7629

Surface and Volume Properties
Accessible surface: 682.881	Positive charged surface: 398.589	Negative charged surface: 284.292	Volume: 388.375
Hydrophobic surface: 566.228	Hydrophilic surface: 116.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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.