MMsINC Database Search


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MMsINC code: MMs01177874

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(C)C)C(=O)CC)ccc1

InChI:

InChI=1/C17H22ClN3O3/c1-4-15(22)20(12(2)3)10-16(23)19-9-17(24)21(11-19)14-7-5-6-13(18)8-14/h5-8,12H,4,9-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2861 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -3.06632	SlogP: 2.1197	Reactive groups: 0

Topological Properties
Globularity: 0.0920803	Sterimol/B1: 2.2923	Sterimol/B2: 2.73289	Sterimol/B3: 5.56863
Sterimol/B4: 6.84203	Sterimol/L: 17.3995

Surface and Volume Properties
Accessible surface: 603.889	Positive charged surface: 350.816	Negative charged surface: 253.072	Volume: 331.625
Hydrophobic surface: 450.486	Hydrophilic surface: 153.403

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.