MMsINC Database Search


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MMsINC code: MMs00968579

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2ccc(Cl)c3)ccc1

InChI:

InChI=1/C19H16Cl2N2/c20-12-4-3-5-14(10-12)22-19-15-6-1-2-7-17(15)23-18-11-13(21)8-9-16(18)19/h3-5,8-11H,1-2,6-7H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5962 kcal/mol

Physical Properties
Molecular Weight: 343.257 g/mol	logS: -6.15113	SlogP: 6.16394	Reactive groups: 0

Topological Properties
Globularity: 0.190507	Sterimol/B1: 3.37137	Sterimol/B2: 3.63163	Sterimol/B3: 5.7118
Sterimol/B4: 9.67495	Sterimol/L: 12.521

Surface and Volume Properties
Accessible surface: 555.607	Positive charged surface: 281.829	Negative charged surface: 271.525	Volume: 314.5
Hydrophobic surface: 525.951	Hydrophilic surface: 29.656

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.