MMsINC Database Search


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MMsINC code: MMs02206117

Type: Neutral
Formula: C₂₃H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1\N=C/1\Oc2c(C=C\1c1[nH]c3c(n1)cccc3)cc(OC)cc2

InChI:

InChI=1/C23H15Cl2N3O2/c1-29-15-7-9-21-13(10-15)11-16(22-26-19-4-2-3-5-20(19)27-22)23(30-21)28-18-8-6-14(24)12-17(18)25/h2-12H,1H3,(H,26,27)/b28-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.086 kcal/mol

Physical Properties
Molecular Weight: 436.298 g/mol	logS: -8.2376	SlogP: 6.5415	Reactive groups: 0

Topological Properties
Globularity: 0.00804956	Sterimol/B1: 2.35794	Sterimol/B2: 2.40385	Sterimol/B3: 2.8626
Sterimol/B4: 11.8523	Sterimol/L: 17.4296

Surface and Volume Properties
Accessible surface: 671.073	Positive charged surface: 343.8	Negative charged surface: 327.272	Volume: 380.875
Hydrophobic surface: 616.452	Hydrophilic surface: 54.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.