MMsINC Database Search


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MMsINC code: MMs01861133

Type: Neutral
Formula: C₂₃H₂₀ClN₅O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)-c1oc(NCCCn2ccnc2)c(n1)C#N

InChI:

InChI=1/C23H20ClN5O2/c24-19-6-2-17(3-7-19)15-30-20-8-4-18(5-9-20)22-28-21(14-25)23(31-22)27-10-1-12-29-13-11-26-16-29/h2-9,11,13,16,27H,1,10,12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.909 kcal/mol

Physical Properties
Molecular Weight: 433.899 g/mol	logS: -6.54355	SlogP: 5.67718	Reactive groups: 0

Topological Properties
Globularity: 0.0235628	Sterimol/B1: 2.52336	Sterimol/B2: 3.16118	Sterimol/B3: 4.8236
Sterimol/B4: 8.5322	Sterimol/L: 24.9964

Surface and Volume Properties
Accessible surface: 769.609	Positive charged surface: 458.513	Negative charged surface: 311.096	Volume: 407.875
Hydrophobic surface: 582.276	Hydrophilic surface: 187.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.