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MMsINC code: MMs01512342

Type: Neutral
Formula: C₁₈H₁₈Cl₃N₃O₂

SMILES:

Clc1cc(Cl)cc(Cl)c1NC(=O)CN1CCN(CC1)c1ccccc1O

InChI:

InChI=1/C18H18Cl3N3O2/c19-12-9-13(20)18(14(21)10-12)22-17(26)11-23-5-7-24(8-6-23)15-3-1-2-4-16(15)25/h1-4,9-10,25H,5-8,11H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.786 kcal/mol

Physical Properties
Molecular Weight: 414.72 g/mol	logS: -5.19637	SlogP: 4.1131	Reactive groups: 0

Topological Properties
Globularity: 0.0781981	Sterimol/B1: 2.80047	Sterimol/B2: 3.66356	Sterimol/B3: 5.81321
Sterimol/B4: 6.07758	Sterimol/L: 18.9014

Surface and Volume Properties
Accessible surface: 643.643	Positive charged surface: 329.23	Negative charged surface: 314.413	Volume: 352.375
Hydrophobic surface: 555.592	Hydrophilic surface: 88.051

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

MMs01512343
ENAMINE-ZINC03567637