MMsINC Database Search


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MMsINC code: MMs00454385

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1cc(-n2nc(c3c2-c2c(N(C)C3=O)cccc2)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.323 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -7.28194	SlogP: 5.4497	Reactive groups: 0

Topological Properties
Globularity: 0.0504048	Sterimol/B1: 2.13765	Sterimol/B2: 3.47474	Sterimol/B3: 3.6957
Sterimol/B4: 11.2888	Sterimol/L: 14.9273

Surface and Volume Properties
Accessible surface: 614.815	Positive charged surface: 317.526	Negative charged surface: 297.288	Volume: 356.125
Hydrophobic surface: 569.77	Hydrophilic surface: 45.045

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: 0

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Ions/Tautomers related molecules: no related molecules available.