MMsINC Database Search


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MMsINC code: MMs01845124

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(Nc2ccccc2C)c2oc3c(c2n1)cccc3

InChI:

InChI=1/C23H16ClN3O/c1-14-6-2-4-8-18(14)25-23-21-20(17-7-3-5-9-19(17)28-21)26-22(27-23)15-10-12-16(24)13-11-15/h2-13H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5592 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -9.06055	SlogP: 6.74842	Reactive groups: 0

Topological Properties
Globularity: 0.0204199	Sterimol/B1: 2.21661	Sterimol/B2: 2.21947	Sterimol/B3: 3.78822
Sterimol/B4: 12.9758	Sterimol/L: 15.8715

Surface and Volume Properties
Accessible surface: 637.667	Positive charged surface: 317.238	Negative charged surface: 309.73	Volume: 357.75
Hydrophobic surface: 586.145	Hydrophilic surface: 51.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.