MMsINC Database Search


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MMsINC code: MMs00101743

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)C2N(CCC2)C(OCC(C)C)=O)cc1

InChI:

InChI=1/C17H23ClN2O3/c1-11(2)10-23-17(22)20-8-4-5-15(20)16(21)19-14-7-6-13(18)9-12(14)3/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1002 kcal/mol

Physical Properties
Molecular Weight: 338.835 g/mol	logS: -3.90826	SlogP: 3.84392	Reactive groups: 0

Topological Properties
Globularity: 0.0578462	Sterimol/B1: 2.7821	Sterimol/B2: 3.93714	Sterimol/B3: 5.36367
Sterimol/B4: 6.95818	Sterimol/L: 16.4486

Surface and Volume Properties
Accessible surface: 610.89	Positive charged surface: 387.153	Negative charged surface: 223.736	Volume: 323.625
Hydrophobic surface: 524.492	Hydrophilic surface: 86.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.