MMsINC Database Search


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MMsINC code: MMs02775575

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O₄

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C17H17Cl2N3O4/c1-2-25-17(24)22-7-5-21(6-8-22)16(23)14-10-15(26-20-14)12-4-3-11(18)9-13(12)19/h3-4,9-10H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4952 kcal/mol

Physical Properties
Molecular Weight: 398.246 g/mol	logS: -4.7075	SlogP: 3.5627	Reactive groups: 0

Topological Properties
Globularity: 0.037958	Sterimol/B1: 1.969	Sterimol/B2: 3.58135	Sterimol/B3: 4.08833
Sterimol/B4: 7.70595	Sterimol/L: 20.2931

Surface and Volume Properties
Accessible surface: 637.166	Positive charged surface: 359.607	Negative charged surface: 277.559	Volume: 335.5
Hydrophobic surface: 524.697	Hydrophilic surface: 112.469

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.