MMsINC Database Search


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MMsINC code: MMs01074735

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(C)c1cc2c(nc(nc2-c2ccccc2)-c2ccc(N)cc2)cc1

InChI:

InChI=1/C21H17N3O/c1-25-17-11-12-19-18(13-17)20(14-5-3-2-4-6-14)24-21(23-19)15-7-9-16(22)10-8-15/h2-13H,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.996 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.98652	SlogP: 4.5546	Reactive groups: 0

Topological Properties
Globularity: 0.0212462	Sterimol/B1: 2.30754	Sterimol/B2: 2.75317	Sterimol/B3: 3.14162
Sterimol/B4: 9.94905	Sterimol/L: 16.8848

Surface and Volume Properties
Accessible surface: 589.955	Positive charged surface: 360.628	Negative charged surface: 216.4	Volume: 322.375
Hydrophobic surface: 488.601	Hydrophilic surface: 101.354

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.