MMsINC Database Search


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MMsINC code: MMs02196033

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1cc(O)c(cc1CCC)-c1nc(ncc1-c1ncccc1)N

InChI:

InChI=1/C19H20N4O2/c1-3-6-12-9-13(16(24)10-17(12)25-2)18-14(11-22-19(20)23-18)15-7-4-5-8-21-15/h4-5,7-11,24H,3,6H2,1-2H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1694 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -5.02192	SlogP: 3.45447	Reactive groups: 0

Topological Properties
Globularity: 0.303092	Sterimol/B1: 2.40904	Sterimol/B2: 5.16753	Sterimol/B3: 7.34346
Sterimol/B4: 7.4415	Sterimol/L: 13.0934

Surface and Volume Properties
Accessible surface: 589.804	Positive charged surface: 438.294	Negative charged surface: 146.738	Volume: 326.5
Hydrophobic surface: 413.123	Hydrophilic surface: 176.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.