MMsINC Database Search


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MMsINC code: MMs02994386

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CO\N=C\c1cccnc1Oc1ccc(cc1)C

InChI:

InChI=1/C20H16Cl2N2O2/c1-14-4-8-18(9-5-14)26-20-15(3-2-10-23-20)12-24-25-13-16-6-7-17(21)11-19(16)22/h2-12H,13H2,1H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5664 kcal/mol

Physical Properties
Molecular Weight: 387.266 g/mol	logS: -6.16477	SlogP: 6.30622	Reactive groups: 0

Topological Properties
Globularity: 0.0352018	Sterimol/B1: 2.42855	Sterimol/B2: 3.43711	Sterimol/B3: 3.7301
Sterimol/B4: 10.3608	Sterimol/L: 18.2802

Surface and Volume Properties
Accessible surface: 663.294	Positive charged surface: 355.018	Negative charged surface: 308.276	Volume: 349.625
Hydrophobic surface: 624.547	Hydrophilic surface: 38.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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.