MMsINC Database Search


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MMsINC code: MMs00657515

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1cc2c(nc(cc2C(=O)N2CCc3c2cccc3)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.831 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -5.89262	SlogP: 5.15307	Reactive groups: 0

Topological Properties
Globularity: 0.179389	Sterimol/B1: 2.34325	Sterimol/B2: 3.0534	Sterimol/B3: 6.55602
Sterimol/B4: 10.3854	Sterimol/L: 14.4109

Surface and Volume Properties
Accessible surface: 613.059	Positive charged surface: 330.581	Negative charged surface: 275.687	Volume: 356.625
Hydrophobic surface: 553.206	Hydrophilic surface: 59.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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.