MMsINC Database Search


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MMsINC code: MMs01206414

Type: Neutral
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1cc2nc(nc(N(CC)CC)c2cc1)Cc1ccccc1

InChI:

InChI=1/C19H20ClN3/c1-3-23(4-2)19-16-11-10-15(20)13-17(16)21-18(22-19)12-14-8-6-5-7-9-14/h5-11,13H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5915 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.39655	SlogP: 4.72017	Reactive groups: 0

Topological Properties
Globularity: 0.238818	Sterimol/B1: 2.35156	Sterimol/B2: 3.30065	Sterimol/B3: 6.5669
Sterimol/B4: 8.67031	Sterimol/L: 13.1123

Surface and Volume Properties
Accessible surface: 579.982	Positive charged surface: 347.294	Negative charged surface: 232.437	Volume: 322.75
Hydrophobic surface: 510.576	Hydrophilic surface: 69.406

Pharmacophoric Properties
Hydrogen bond donors: 0	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.