MMsINC Database Search


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MMsINC code: MMs01070964

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NC(C)C)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C19H22N4O/c1-13(2)20-18(24)17-15(4)21-23(16-9-7-8-14(3)12-16)19(17)22-10-5-6-11-22/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)=77.9486 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.599	SlogP: 3.41804	Reactive groups: 0

Topological Properties
Globularity: 0.0858653	Sterimol/B1: 2.74189	Sterimol/B2: 4.04459	Sterimol/B3: 4.75655
Sterimol/B4: 7.57332	Sterimol/L: 16.1636

Surface and Volume Properties
Accessible surface: 591.301	Positive charged surface: 354.926	Negative charged surface: 236.375	Volume: 329.875
Hydrophobic surface: 490.162	Hydrophilic surface: 101.139

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.