MMsINC Database Search


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MMsINC code: MMs00737479

Type: Neutral
Formula: C₂₃H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\C=N\c1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C23H17ClN2O/c1-16-4-13-22-21(15-16)26-23(27-22)18-7-11-20(12-8-18)25-14-2-3-17-5-9-19(24)10-6-17/h2-15H,1H3/b3-2+,25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8599 kcal/mol

Physical Properties
Molecular Weight: 372.855 g/mol	logS: -8.33932	SlogP: 6.87232	Reactive groups: 0

Topological Properties
Globularity: 0.00828008	Sterimol/B1: 2.53071	Sterimol/B2: 2.69945	Sterimol/B3: 2.91823
Sterimol/B4: 5.94586	Sterimol/L: 24.3692

Surface and Volume Properties
Accessible surface: 684.218	Positive charged surface: 341.55	Negative charged surface: 342.669	Volume: 358.75
Hydrophobic surface: 620.9	Hydrophilic surface: 63.318

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.