MMsINC Database Search


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MMsINC code: MMs00904392

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C24H23N3O/c1-17-12-18(2)14-21(13-17)27-16-26-22-15-20(8-9-23(22)27)24(28)25-11-10-19-6-4-3-5-7-19/h3-9,12-16H,10-11H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1208 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.44579	SlogP: 4.61481	Reactive groups: 0

Topological Properties
Globularity: 0.0397874	Sterimol/B1: 2.17088	Sterimol/B2: 2.43766	Sterimol/B3: 5.31029
Sterimol/B4: 8.17412	Sterimol/L: 21.7938

Surface and Volume Properties
Accessible surface: 692.048	Positive charged surface: 413.831	Negative charged surface: 278.217	Volume: 376.625
Hydrophobic surface: 619.703	Hydrophilic surface: 72.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.