MMsINC Database Search


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MMsINC code: MMs03180136

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC)c1cc2nc3c4c(n(c3nc2cc1OCC)C)cccc4

InChI:

InChI=1/C19H19N3O2/c1-4-23-16-10-13-14(11-17(16)24-5-2)21-19-18(20-13)12-8-6-7-9-15(12)22(19)3/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5632 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.14827	SlogP: 4.4313	Reactive groups: 0

Topological Properties
Globularity: 0.0108548	Sterimol/B1: 2.38302	Sterimol/B2: 2.51561	Sterimol/B3: 2.57078
Sterimol/B4: 9.28701	Sterimol/L: 16.1978

Surface and Volume Properties
Accessible surface: 601.336	Positive charged surface: 418.651	Negative charged surface: 177.208	Volume: 313.75
Hydrophobic surface: 498.775	Hydrophilic surface: 102.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.