MMsINC Database Search


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MMsINC code: MMs02867879

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H16Cl2N2O/c1-2-25-19-6-4-3-5-15(19)16-12-14(8-10-20(16)25)24-21(26)13-7-9-17(22)18(23)11-13/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.244 kcal/mol

Physical Properties
Molecular Weight: 383.278 g/mol	logS: -7.18125	SlogP: 6.6399	Reactive groups: 0

Topological Properties
Globularity: 0.0207827	Sterimol/B1: 2.26823	Sterimol/B2: 2.73083	Sterimol/B3: 3.44843
Sterimol/B4: 8.21087	Sterimol/L: 18.0286

Surface and Volume Properties
Accessible surface: 620.217	Positive charged surface: 280.366	Negative charged surface: 328.319	Volume: 345.75
Hydrophobic surface: 561.376	Hydrophilic surface: 58.841

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.