MMsINC Database Search


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MMsINC code: MMs01265127

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H18ClN3O3/c1-11(16(22)20-15-9-6-13(18)10-19-15)24-17(23)12-4-7-14(8-5-12)21(2)3/h4-11H,1-3H3,(H,19,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.816 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -3.80507	SlogP: 2.985	Reactive groups: 0

Topological Properties
Globularity: 0.02708	Sterimol/B1: 2.24141	Sterimol/B2: 2.39567	Sterimol/B3: 4.30589
Sterimol/B4: 7.79537	Sterimol/L: 19.358

Surface and Volume Properties
Accessible surface: 623.373	Positive charged surface: 388.117	Negative charged surface: 235.256	Volume: 320
Hydrophobic surface: 516.739	Hydrophilic surface: 106.634

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.