MMsINC Database Search


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MMsINC code: MMs00498012

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO

SMILES:

Clc1c(c2CN(COc2cc1C)Cc1ccc(Cl)cc1)C

InChI:

InChI=1/C17H17Cl2NO/c1-11-7-16-15(12(2)17(11)19)9-20(10-21-16)8-13-3-5-14(18)6-4-13/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.533 kcal/mol

Physical Properties
Molecular Weight: 322.235 g/mol	logS: -4.71847	SlogP: 5.49514	Reactive groups: 0

Topological Properties
Globularity: 0.0746531	Sterimol/B1: 2.43341	Sterimol/B2: 3.51143	Sterimol/B3: 3.96717
Sterimol/B4: 6.46902	Sterimol/L: 16.5164

Surface and Volume Properties
Accessible surface: 540.965	Positive charged surface: 280.296	Negative charged surface: 260.67	Volume: 296.75
Hydrophobic surface: 508.674	Hydrophilic surface: 32.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.