MMsINC Database Search


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MMsINC code: MMs01286351

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-2-27-22-16-10-9-15-20(22)25-23(27)21(17-18-11-5-3-6-12-18)26-24(28)19-13-7-4-8-14-19/h3-16,21H,2,17H2,1H3,(H,26,28)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9962 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.60102	SlogP: 5.13187	Reactive groups: 0

Topological Properties
Globularity: 0.219652	Sterimol/B1: 2.37913	Sterimol/B2: 5.83371	Sterimol/B3: 7.23398
Sterimol/B4: 7.26625	Sterimol/L: 14.9433

Surface and Volume Properties
Accessible surface: 652.412	Positive charged surface: 368.931	Negative charged surface: 283.481	Volume: 376.5
Hydrophobic surface: 594.831	Hydrophilic surface: 57.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.