MMsINC Database Search


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MMsINC code: MMs02738473

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₂

SMILES:

Clc1cc(C(NC(=O)C(C)C)c2ccc(N(C)C)cc2)c(O)c2ncccc12

InChI:

InChI=1/C22H24ClN3O2/c1-13(2)22(28)25-19(14-7-9-15(10-8-14)26(3)4)17-12-18(23)16-6-5-11-24-20(16)21(17)27/h5-13,19,27H,1-4H3,(H,25,28)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.788 kcal/mol

Physical Properties
Molecular Weight: 397.906 g/mol	logS: -4.5981	SlogP: 4.6169	Reactive groups: 0

Topological Properties
Globularity: 0.171839	Sterimol/B1: 2.72634	Sterimol/B2: 3.77656	Sterimol/B3: 5.72689
Sterimol/B4: 11.6758	Sterimol/L: 14.2547

Surface and Volume Properties
Accessible surface: 661.535	Positive charged surface: 435.614	Negative charged surface: 220.871	Volume: 383.875
Hydrophobic surface: 549.713	Hydrophilic surface: 111.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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.