MMsINC Database Search


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MMsINC code: MMs00851821

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

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

InChI:

InChI=1/C22H23N3O/c1-14(2)17-6-8-18(9-7-17)23-22-21(19-10-5-16(4)26-19)24-20-13-15(3)11-12-25(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)=100.945 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -6.65808	SlogP: 6.20612	Reactive groups: 0

Topological Properties
Globularity: 0.11012	Sterimol/B1: 2.34166	Sterimol/B2: 3.1337	Sterimol/B3: 4.88448
Sterimol/B4: 12.5608	Sterimol/L: 14.3515

Surface and Volume Properties
Accessible surface: 651.669	Positive charged surface: 402.746	Negative charged surface: 248.924	Volume: 354.875
Hydrophobic surface: 571.152	Hydrophilic surface: 80.517

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.