MMsINC Database Search


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MMsINC code: MMs01161108

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)C(CCl)(C)C

InChI:

InChI=1/C18H21Cl2N3O2/c1-18(2,11-19)17(24)23-9-3-4-13(10-23)16-21-15(22-25-16)12-5-7-14(20)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.417 kcal/mol

Physical Properties
Molecular Weight: 382.291 g/mol	logS: -5.49731	SlogP: 4.361	Reactive groups: 1

Topological Properties
Globularity: 0.0597868	Sterimol/B1: 2.53233	Sterimol/B2: 4.00688	Sterimol/B3: 4.42613
Sterimol/B4: 4.7487	Sterimol/L: 20.0732

Surface and Volume Properties
Accessible surface: 618.905	Positive charged surface: 317.364	Negative charged surface: 301.542	Volume: 339.75
Hydrophobic surface: 458.708	Hydrophilic surface: 160.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.