MMsINC Database Search


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MMsINC code: MMs00920264

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C17H18Cl2N2O2/c1-10-4-3-5-11(2)21(10)17(22)15-9-16(23-20-15)12-6-7-13(18)14(19)8-12/h6-11H,3-5H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.356 kcal/mol

Physical Properties
Molecular Weight: 353.249 g/mol	logS: -5.49662	SlogP: 5.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0480947	Sterimol/B1: 2.28282	Sterimol/B2: 2.67522	Sterimol/B3: 5.01171
Sterimol/B4: 6.17296	Sterimol/L: 17.2473

Surface and Volume Properties
Accessible surface: 564.46	Positive charged surface: 285.657	Negative charged surface: 278.802	Volume: 312.125
Hydrophobic surface: 492.323	Hydrophilic surface: 72.137

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.