MMsINC Database Search


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MMsINC code: MMs01598359

Type: Neutral
Formula: C₁₇H₁₉Cl₂N₃O₄

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)CN1C(=O)C(=O)N(CC(C)C)C1=O)C

InChI:

InChI=1/C17H19Cl2N3O4/c1-9(2)7-21-15(24)16(25)22(17(21)26)8-14(23)20-10(3)12-5-4-11(18)6-13(12)19/h4-6,9-10H,7-8H2,1-3H3,(H,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7673 kcal/mol

Physical Properties
Molecular Weight: 400.262 g/mol	logS: -4.78282	SlogP: 2.7129	Reactive groups: 0

Topological Properties
Globularity: 0.051034	Sterimol/B1: 2.81579	Sterimol/B2: 3.24335	Sterimol/B3: 5.1997
Sterimol/B4: 5.30048	Sterimol/L: 19.7375

Surface and Volume Properties
Accessible surface: 636.56	Positive charged surface: 310.95	Negative charged surface: 325.609	Volume: 345
Hydrophobic surface: 440.988	Hydrophilic surface: 195.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.