MMsINC Database Search


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MMsINC code: MMs00737936

Type: Neutral
Formula: C₂₄H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C=N\c1cc(ccc1C)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C24H19ClN2O/c1-16-5-12-23-22(14-16)27-24(28-23)19-9-6-17(2)21(15-19)26-13-3-4-18-7-10-20(25)11-8-18/h3-15H,1-2H3/b4-3+,26-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4132 kcal/mol

Physical Properties
Molecular Weight: 386.882 g/mol	logS: -8.49979	SlogP: 7.18074	Reactive groups: 0

Topological Properties
Globularity: 0.0171538	Sterimol/B1: 3.17455	Sterimol/B2: 3.20291	Sterimol/B3: 3.23726
Sterimol/B4: 9.05335	Sterimol/L: 21.8509

Surface and Volume Properties
Accessible surface: 706.042	Positive charged surface: 369.603	Negative charged surface: 336.439	Volume: 378
Hydrophobic surface: 650.807	Hydrophilic surface: 55.235

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.