MMsINC Database Search


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MMsINC code: MMs01205407

Type: Neutral
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1cc2nc(nc(NC(CC)C)c2cc1)Cc1ccccc1

InChI:

InChI=1/C19H20ClN3/c1-3-13(2)21-19-16-10-9-15(20)12-17(16)22-18(23-19)11-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1532 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.46737	SlogP: 5.08437	Reactive groups: 0

Topological Properties
Globularity: 0.195323	Sterimol/B1: 2.11323	Sterimol/B2: 2.60082	Sterimol/B3: 5.92843
Sterimol/B4: 10.6452	Sterimol/L: 12.9751

Surface and Volume Properties
Accessible surface: 592.171	Positive charged surface: 332.649	Negative charged surface: 254.437	Volume: 321.25
Hydrophobic surface: 523.126	Hydrophilic surface: 69.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.