MMsINC Database Search


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MMsINC code: MMs00714871

Type: Tautomer
Formula: C₂₂H₂₆ClN₃

SMILES:

Clc1ccc(cc1)-c1c(c2CCCCCCCCCCc2nc1N)C#N

InChI:

InChI=1/C22H26ClN3/c23-17-13-11-16(12-14-17)21-19(15-24)18-9-7-5-3-1-2-4-6-8-10-20(18)26-22(21)25/h11-14H,1-10H2,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8061 kcal/mol

Physical Properties
Molecular Weight: 367.924 g/mol	logS: -7.85061	SlogP: 6.07522	Reactive groups: 0

Topological Properties
Globularity: 0.0621768	Sterimol/B1: 2.32478	Sterimol/B2: 3.96195	Sterimol/B3: 4.14864
Sterimol/B4: 5.99027	Sterimol/L: 17.4619

Surface and Volume Properties
Accessible surface: 610.062	Positive charged surface: 370.261	Negative charged surface: 238.959	Volume: 368.875
Hydrophobic surface: 494.179	Hydrophilic surface: 115.883

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

search links for this molecule:

Parent related molecule:

MMs00714870
CHEMBRIDGE-ZINC02746019