MMsINC Database Search


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MMsINC code: MMs02361831

Type: Neutral
Formula: C₂₁H₂₂ClN₃

SMILES:

Clc1nc(nc(Cc2ccccc2)c1CCCCc1ccccc1)N

InChI:

InChI=1/C21H22ClN3/c22-20-18(14-8-7-11-16-9-3-1-4-10-16)19(24-21(23)25-20)15-17-12-5-2-6-13-17/h1-6,9-10,12-13H,7-8,11,14-15H2,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2298 kcal/mol

Physical Properties
Molecular Weight: 351.881 g/mol	logS: -6.82005	SlogP: 4.86831	Reactive groups: 0

Topological Properties
Globularity: 0.0676424	Sterimol/B1: 3.8155	Sterimol/B2: 4.1843	Sterimol/B3: 4.84366
Sterimol/B4: 6.59061	Sterimol/L: 16.618

Surface and Volume Properties
Accessible surface: 631.181	Positive charged surface: 364.396	Negative charged surface: 266.785	Volume: 348.625
Hydrophobic surface: 522.653	Hydrophilic surface: 108.528

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.