MMsINC Database Search


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MMsINC code: MMs00824430

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂

SMILES:

Clc1ccccc1CCNc1nc2c(ccc(Cl)c2)c(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3979 kcal/mol

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

Topological Properties
Globularity: 0.0468155	Sterimol/B1: 1.969	Sterimol/B2: 3.47131	Sterimol/B3: 4.85645
Sterimol/B4: 7.07674	Sterimol/L: 17.7725

Surface and Volume Properties
Accessible surface: 566.624	Positive charged surface: 268.667	Negative charged surface: 292.647	Volume: 308
Hydrophobic surface: 515.658	Hydrophilic surface: 50.966

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.