MMsINC Database Search


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MMsINC code: MMs01157857

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=C(C=C2)C)c1NCc1ccccc1

InChI:

InChI=1/C23H23N3O2/c1-16-9-12-21-25-22(19-13-18(27-2)10-11-20(19)28-3)23(26(21)15-16)24-14-17-7-5-4-6-8-17/h4-13,15,24H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.241 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.00423	SlogP: 5.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0522382	Sterimol/B1: 3.47749	Sterimol/B2: 3.67457	Sterimol/B3: 3.86533
Sterimol/B4: 10.5479	Sterimol/L: 13.8578

Surface and Volume Properties
Accessible surface: 670.424	Positive charged surface: 441.96	Negative charged surface: 228.465	Volume: 372.25
Hydrophobic surface: 643.749	Hydrophilic surface: 26.675

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.