MMsINC Database Search


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MMsINC code: MMs00122748

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccc(cc1)C)c1nc(ccc1)C

InChI:

InChI=1/C21H17N3O/c1-14-10-12-16(13-11-14)20-23-18-8-4-3-7-17(18)21(25)24(20)19-9-5-6-15(2)22-19/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.077 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.51765	SlogP: 4.43714	Reactive groups: 0

Topological Properties
Globularity: 0.103228	Sterimol/B1: 2.55615	Sterimol/B2: 3.17581	Sterimol/B3: 4.67917
Sterimol/B4: 8.14814	Sterimol/L: 14.8039

Surface and Volume Properties
Accessible surface: 567.359	Positive charged surface: 334.557	Negative charged surface: 232.802	Volume: 321.125
Hydrophobic surface: 518.392	Hydrophilic surface: 48.967

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.