MMsINC Database Search


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MMsINC code: MMs03045487

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O(C)c1ccc(-n2nc(c3CCCCNc23)-c2ncccc2)cc1

InChI:

InChI=1/C19H20N4O/c1-24-15-10-8-14(9-11-15)23-19-16(6-2-4-13-21-19)18(22-23)17-7-3-5-12-20-17/h3,5,7-12,21H,2,4,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.709 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.39014	SlogP: 3.69107	Reactive groups: 0

Topological Properties
Globularity: 0.0457295	Sterimol/B1: 2.63331	Sterimol/B2: 3.65166	Sterimol/B3: 4.91331
Sterimol/B4: 6.91844	Sterimol/L: 17.3179

Surface and Volume Properties
Accessible surface: 577.867	Positive charged surface: 414.677	Negative charged surface: 163.19	Volume: 316.75
Hydrophobic surface: 524.77	Hydrophilic surface: 53.097

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.