MMsINC Database Search


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MMsINC code: MMs01854505

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(NCc2ccccc2)c2oc3c(c2n1)cccc3

InChI:

InChI=1/C23H16ClN3O/c24-17-12-10-16(11-13-17)22-26-20-18-8-4-5-9-19(18)28-21(20)23(27-22)25-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3243 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -8.84412	SlogP: 6.5749	Reactive groups: 0

Topological Properties
Globularity: 0.0420333	Sterimol/B1: 3.6175	Sterimol/B2: 3.61756	Sterimol/B3: 7.43021
Sterimol/B4: 9.03373	Sterimol/L: 15.785

Surface and Volume Properties
Accessible surface: 662.45	Positive charged surface: 333.739	Negative charged surface: 317.341	Volume: 360.5
Hydrophobic surface: 601.57	Hydrophilic surface: 60.88

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.