MMsINC Database Search


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MMsINC code: MMs01847881

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1cc2c(n(c3nc4c(nc23)cccc4)CCCC)cc1

InChI:

InChI=1/C19H19N3O/c1-3-4-11-22-17-10-9-13(23-2)12-14(17)18-19(22)21-16-8-6-5-7-15(16)20-18/h5-10,12H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0266 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.48767	SlogP: 4.8128	Reactive groups: 0

Topological Properties
Globularity: 0.0484129	Sterimol/B1: 2.08422	Sterimol/B2: 2.53275	Sterimol/B3: 4.16426
Sterimol/B4: 10.6814	Sterimol/L: 15.562

Surface and Volume Properties
Accessible surface: 567.535	Positive charged surface: 387.597	Negative charged surface: 175.004	Volume: 305.75
Hydrophobic surface: 495.283	Hydrophilic surface: 72.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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.