MMsINC Database Search


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MMsINC code: MMs03153856

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(c1cc(ccc1)CNc1ncc(n1C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-26-22(19-10-4-2-5-11-19)17-25-23(26)24-16-18-9-8-14-21(15-18)27-20-12-6-3-7-13-20/h2-15,17H,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1983 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -6.2271	SlogP: 6.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0350897	Sterimol/B1: 3.28984	Sterimol/B2: 3.74018	Sterimol/B3: 3.81702
Sterimol/B4: 5.54517	Sterimol/L: 21.4238

Surface and Volume Properties
Accessible surface: 654.518	Positive charged surface: 411.887	Negative charged surface: 242.631	Volume: 360.25
Hydrophobic surface: 612.718	Hydrophilic surface: 41.8

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