MMsINC Database Search


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MMsINC code: MMs00536710

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1OC)\C=N\c1cc(ccc1)-c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C22H17ClN2O2/c1-14-5-3-8-20-21(14)25-22(27-20)16-6-4-7-17(12-16)24-13-15-9-10-19(26-2)18(23)11-15/h3-13H,1-2H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0809 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.57043	SlogP: 6.21582	Reactive groups: 0

Topological Properties
Globularity: 0.0150734	Sterimol/B1: 2.77897	Sterimol/B2: 4.2853	Sterimol/B3: 4.79801
Sterimol/B4: 6.10411	Sterimol/L: 20.9607

Surface and Volume Properties
Accessible surface: 664.851	Positive charged surface: 385.648	Negative charged surface: 279.203	Volume: 355.25
Hydrophobic surface: 611.818	Hydrophilic surface: 53.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.