MMsINC Database Search


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MMsINC code: MMs00737647

Type: Neutral
Formula: C₂₃H₁₆Cl₂N₂O

SMILES:

Clc1ccc(cc1)\C=C\C=N\c1cc(ccc1C)-c1oc2cc(Cl)ccc2n1

InChI:

InChI=1/C23H16Cl2N2O/c1-15-4-7-17(23-27-20-11-10-19(25)14-22(20)28-23)13-21(15)26-12-2-3-16-5-8-18(24)9-6-16/h2-14H,1H3/b3-2+,26-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6906 kcal/mol

Physical Properties
Molecular Weight: 407.3 g/mol	logS: -8.76016	SlogP: 7.52572	Reactive groups: 0

Topological Properties
Globularity: 0.0195759	Sterimol/B1: 2.4224	Sterimol/B2: 3.13648	Sterimol/B3: 3.28937
Sterimol/B4: 11.5338	Sterimol/L: 20.8705

Surface and Volume Properties
Accessible surface: 697.632	Positive charged surface: 320.369	Negative charged surface: 377.263	Volume: 375.75
Hydrophobic surface: 643.754	Hydrophilic surface: 53.878

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.