MMsINC Database Search


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MMsINC code: MMs00261346

Type: Neutral
Formula: C₂₅H₁₇ClN₂O₂

SMILES:

Clc1ccccc1-c1oc(cc1)\C=N\c1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C25H17ClN2O2/c1-16-6-12-24-22(14-16)28-25(30-24)17-7-9-18(10-8-17)27-15-19-11-13-23(29-19)20-4-2-3-5-21(20)26/h2-15H,1H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4239 kcal/mol

Physical Properties
Molecular Weight: 412.876 g/mol	logS: -9.98025	SlogP: 7.46722	Reactive groups: 0

Topological Properties
Globularity: 0.0204214	Sterimol/B1: 3.34872	Sterimol/B2: 4.23211	Sterimol/B3: 4.74263
Sterimol/B4: 4.88341	Sterimol/L: 23.6374

Surface and Volume Properties
Accessible surface: 724.269	Positive charged surface: 381.624	Negative charged surface: 342.645	Volume: 385.625
Hydrophobic surface: 655.039	Hydrophilic surface: 69.23

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: 0

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Ions/Tautomers related molecules: no related molecules available.