MMsINC Database Search


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MMsINC code: MMs00709807

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1nc(ccc1)C)c1ccc(O)cc1)C

InChI:

InChI=1/C23H21N3O2/c1-14-4-3-5-20(24-14)26-21(16-8-11-18(27)12-9-16)19-13-10-17-7-6-15(2)25-22(17)23(19)28/h3-13,21,27-28H,1-2H3,(H,24,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.416 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.26168	SlogP: 4.95484	Reactive groups: 0

Topological Properties
Globularity: 0.18544	Sterimol/B1: 2.66677	Sterimol/B2: 3.78522	Sterimol/B3: 4.83478
Sterimol/B4: 10.9192	Sterimol/L: 16.051

Surface and Volume Properties
Accessible surface: 649.232	Positive charged surface: 392.427	Negative charged surface: 251.693	Volume: 362.25
Hydrophobic surface: 529.229	Hydrophilic surface: 120.003

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.