MMsINC Database Search


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MMsINC code: MMs00927764

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(C)c1ccccc1CNc1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C23H21N3O/c1-16-8-7-10-17(14-16)22-25-20-12-5-4-11-19(20)23(26-22)24-15-18-9-3-6-13-21(18)27-2/h3-14H,15H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7817 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.22	SlogP: 5.49232	Reactive groups: 0

Topological Properties
Globularity: 0.0918028	Sterimol/B1: 4.55153	Sterimol/B2: 4.7447	Sterimol/B3: 4.909
Sterimol/B4: 8.46177	Sterimol/L: 17.5853

Surface and Volume Properties
Accessible surface: 653.202	Positive charged surface: 404.197	Negative charged surface: 238.384	Volume: 358.375
Hydrophobic surface: 609.766	Hydrophilic surface: 43.436

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.