MMsINC Database Search


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MMsINC code: MMs02820516

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂

SMILES:

Clc1cc(Nc2cc(nc3c2cc(cc3C)C)C)ccc1Cl

InChI:

InChI=1/C18H16Cl2N2/c1-10-6-11(2)18-14(7-10)17(8-12(3)21-18)22-13-4-5-15(19)16(20)9-13/h4-9H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0197 kcal/mol

Physical Properties
Molecular Weight: 331.246 g/mol	logS: -6.0101	SlogP: 6.21046	Reactive groups: 0

Topological Properties
Globularity: 0.0422743	Sterimol/B1: 2.2103	Sterimol/B2: 3.14835	Sterimol/B3: 3.7577
Sterimol/B4: 8.84298	Sterimol/L: 15.6791

Surface and Volume Properties
Accessible surface: 563.364	Positive charged surface: 280.009	Negative charged surface: 278.26	Volume: 306.125
Hydrophobic surface: 542.727	Hydrophilic surface: 20.637

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.