MMsINC Database Search


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MMsINC code: MMs00961183

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1c2CCCCc2nc2c1ccc(c2)C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C23H18ClN3O/c24-22-17-6-2-4-8-20(17)27-21-12-15(9-10-18(21)22)23(28)26-16-11-14-5-1-3-7-19(14)25-13-16/h1,3,5,7,9-13H,2,4,6,8H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.301 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.35505	SlogP: 5.56744	Reactive groups: 0

Topological Properties
Globularity: 0.0136811	Sterimol/B1: 2.36257	Sterimol/B2: 2.42457	Sterimol/B3: 3.65814
Sterimol/B4: 7.07365	Sterimol/L: 20.6206

Surface and Volume Properties
Accessible surface: 625.058	Positive charged surface: 365.877	Negative charged surface: 250.263	Volume: 358.5
Hydrophobic surface: 548.543	Hydrophilic surface: 76.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.