MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01623686

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)Cn1c2c(nc1Cc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8067 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.96416	SlogP: 5.14901	Reactive groups: 0

Topological Properties
Globularity: 0.204001	Sterimol/B1: 2.34679	Sterimol/B2: 4.73138	Sterimol/B3: 6.47868
Sterimol/B4: 7.25561	Sterimol/L: 15.7731

Surface and Volume Properties
Accessible surface: 622.944	Positive charged surface: 382.458	Negative charged surface: 240.486	Volume: 376.25
Hydrophobic surface: 584.936	Hydrophilic surface: 38.008

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.