MMsINC Database Search


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MMsINC code: MMs00968491

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2cc(Cl)cc3)ccc1OC

InChI:

InChI=1/C20H18Cl2N2O/c1-25-19-9-7-13(11-16(19)22)23-20-14-4-2-3-5-17(14)24-18-8-6-12(21)10-15(18)20/h6-11H,2-5H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.748 kcal/mol

Physical Properties
Molecular Weight: 373.283 g/mol	logS: -6.20151	SlogP: 6.17254	Reactive groups: 0

Topological Properties
Globularity: 0.124487	Sterimol/B1: 4.50739	Sterimol/B2: 4.60411	Sterimol/B3: 4.93139
Sterimol/B4: 8.0932	Sterimol/L: 14.7175

Surface and Volume Properties
Accessible surface: 603.687	Positive charged surface: 344.41	Negative charged surface: 255.304	Volume: 339
Hydrophobic surface: 567.893	Hydrophilic surface: 35.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.