MMsINC Database Search


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MMsINC code: MMs01265552

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄

SMILES:

Clc1cc(NC(=O)CNC(=O)c2occc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C17H18ClN3O4/c18-12-3-4-14(21-5-8-24-9-6-21)13(10-12)20-16(22)11-19-17(23)15-2-1-7-25-15/h1-4,7,10H,5-6,8-9,11H2,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.166 kcal/mol

Physical Properties
Molecular Weight: 363.801 g/mol	logS: -4.23219	SlogP: 2.1381	Reactive groups: 0

Topological Properties
Globularity: 0.0463642	Sterimol/B1: 3.58112	Sterimol/B2: 3.77744	Sterimol/B3: 3.98922
Sterimol/B4: 7.59286	Sterimol/L: 17.1713

Surface and Volume Properties
Accessible surface: 613.05	Positive charged surface: 364.571	Negative charged surface: 248.479	Volume: 324
Hydrophobic surface: 493.7	Hydrophilic surface: 119.35

Pharmacophoric Properties
Hydrogen bond donors: 2	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.