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MMsINC code: MMs03057620

Type: Neutral
Formula: C₁₈H₁₇Cl₂F₃N₂

SMILES:

Clc1cc(ccc1Cl)C(N1CCNCC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H17Cl2F3N2/c19-15-5-4-13(11-16(15)20)17(25-8-6-24-7-9-25)12-2-1-3-14(10-12)18(21,22)23/h1-5,10-11,17,24H,6-9H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.664 kcal/mol

Physical Properties
Molecular Weight: 389.248 g/mol	logS: -5.46514	SlogP: 5.4138	Reactive groups: 0

Topological Properties
Globularity: 0.243575	Sterimol/B1: 2.84401	Sterimol/B2: 5.12709	Sterimol/B3: 5.73226
Sterimol/B4: 8.30987	Sterimol/L: 13.3087

Surface and Volume Properties
Accessible surface: 575.31	Positive charged surface: 268.735	Negative charged surface: 306.574	Volume: 326.5
Hydrophobic surface: 440.793	Hydrophilic surface: 134.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03057621
PUBCHEM-ZINC03724923