MMsINC Database Search


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MMsINC code: MMs01134899

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCCCOC)-c2n(ccc2)C)ccc1

InChI:

InChI=1/C19H21ClN4O2/c1-23-10-4-8-17(23)16-13-18(19(25)21-9-5-11-26-2)24(22-16)15-7-3-6-14(20)12-15/h3-4,6-8,10,12-13H,5,9,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5157 kcal/mol

Physical Properties
Molecular Weight: 372.856 g/mol	logS: -3.61775	SlogP: 3.6567	Reactive groups: 0

Topological Properties
Globularity: 0.0277187	Sterimol/B1: 2.86063	Sterimol/B2: 2.97803	Sterimol/B3: 3.75316
Sterimol/B4: 11.7749	Sterimol/L: 17.5641

Surface and Volume Properties
Accessible surface: 670.429	Positive charged surface: 417.918	Negative charged surface: 252.511	Volume: 351.875
Hydrophobic surface: 587.962	Hydrophilic surface: 82.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.