MMsINC Database Search


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MMsINC code: MMs03303808

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1CC(C)C)cccc2

InChI:

InChI=1/C18H18Cl2N2/c1-12(2)9-18-21-16-5-3-4-6-17(16)22(18)11-13-7-8-14(19)15(20)10-13/h3-8,10,12H,9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.529 kcal/mol

Physical Properties
Molecular Weight: 333.262 g/mol	logS: -6.15957	SlogP: 5.85627	Reactive groups: 0

Topological Properties
Globularity: 0.124079	Sterimol/B1: 3.32529	Sterimol/B2: 3.83784	Sterimol/B3: 4.35447
Sterimol/B4: 8.43629	Sterimol/L: 13.7776

Surface and Volume Properties
Accessible surface: 560.031	Positive charged surface: 271.543	Negative charged surface: 288.488	Volume: 311.5
Hydrophobic surface: 495.511	Hydrophilic surface: 64.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.