MMsINC Database Search


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MMsINC code: MMs00722494

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C21H16Cl2N2O/c1-2-25-18-9-4-3-6-14(18)15-12-13(10-11-19(15)25)24-21(26)20-16(22)7-5-8-17(20)23/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)=76.2508 kcal/mol

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

Topological Properties
Globularity: 0.0407135	Sterimol/B1: 2.50401	Sterimol/B2: 3.00713	Sterimol/B3: 5.4599
Sterimol/B4: 8.09108	Sterimol/L: 16.8138

Surface and Volume Properties
Accessible surface: 612.389	Positive charged surface: 280.856	Negative charged surface: 319.268	Volume: 346.75
Hydrophobic surface: 556.791	Hydrophilic surface: 55.598

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.