MMsINC Database Search


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MMsINC code: MMs01122893

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H22N4O/c1-13(2)20-19(24)18-12-16(17-6-5-11-22(17)4)21-23(18)15-9-7-14(3)8-10-15/h5-13H,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2789 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.66739	SlogP: 3.68362	Reactive groups: 0

Topological Properties
Globularity: 0.060836	Sterimol/B1: 3.09768	Sterimol/B2: 3.59941	Sterimol/B3: 3.63926
Sterimol/B4: 9.69018	Sterimol/L: 15.8716

Surface and Volume Properties
Accessible surface: 616.163	Positive charged surface: 386.002	Negative charged surface: 230.161	Volume: 328.5
Hydrophobic surface: 511.983	Hydrophilic surface: 104.18

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.