MMsINC Database Search


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MMsINC code: MMs00591060

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)C(CC)CC)ccc1

InChI:

InChI=1/C20H23N3O/c1-4-14(5-2)19-22-18-12-7-6-11-17(18)20(23-19)21-15-9-8-10-16(13-15)24-3/h6-14H,4-5H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1425 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.54265	SlogP: 5.2856	Reactive groups: 0

Topological Properties
Globularity: 0.151911	Sterimol/B1: 2.02196	Sterimol/B2: 2.44129	Sterimol/B3: 6.00991
Sterimol/B4: 10.4408	Sterimol/L: 14.4711

Surface and Volume Properties
Accessible surface: 603.362	Positive charged surface: 401.95	Negative charged surface: 196.292	Volume: 328.375
Hydrophobic surface: 525.317	Hydrophilic surface: 78.045

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.