MMsINC Database Search


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MMsINC code: MMs00824360

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂

SMILES:

Clc1cc(ccc1)CCNc1nc2c(ccc(Cl)c2)c(c1)C

InChI:

InChI=1/C18H16Cl2N2/c1-12-9-18(22-17-11-15(20)5-6-16(12)17)21-8-7-13-3-2-4-14(19)10-13/h2-6,9-11H,7-8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6647 kcal/mol

Physical Properties
Molecular Weight: 331.246 g/mol	logS: -5.85301	SlogP: 5.50459	Reactive groups: 0

Topological Properties
Globularity: 0.0477617	Sterimol/B1: 1.969	Sterimol/B2: 3.65462	Sterimol/B3: 4.70261
Sterimol/B4: 7.07521	Sterimol/L: 17.7858

Surface and Volume Properties
Accessible surface: 581.214	Positive charged surface: 272.339	Negative charged surface: 303.565	Volume: 307.375
Hydrophobic surface: 529.172	Hydrophilic surface: 52.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.