MMsINC Database Search


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MMsINC code: MMs00851810

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

o1c(ccc1C)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C22H23N3O/c1-14(2)17-7-9-18(10-8-17)23-22-21(19-11-6-16(4)26-19)24-20-12-5-15(3)13-25(20)22/h5-14,23H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.329 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -6.34463	SlogP: 6.20612	Reactive groups: 0

Topological Properties
Globularity: 0.163433	Sterimol/B1: 2.44273	Sterimol/B2: 3.53679	Sterimol/B3: 4.8751
Sterimol/B4: 12.278	Sterimol/L: 13.9638

Surface and Volume Properties
Accessible surface: 649.953	Positive charged surface: 398.625	Negative charged surface: 251.327	Volume: 356.375
Hydrophobic surface: 572.565	Hydrophilic surface: 77.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.