MMsINC Database Search


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MMsINC code: MMs03247198

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(C(C(C(OC)n1nnc2c1cccc2)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H23N3O2/c1-27-22(18-13-7-4-8-14-18)21(17-11-5-3-6-12-17)23(28-2)26-20-16-10-9-15-19(20)24-25-26/h3-16,21-23H,1-2H3/t21-,22+,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.541 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.68851	SlogP: 4.9388	Reactive groups: 0

Topological Properties
Globularity: 0.217815	Sterimol/B1: 2.55134	Sterimol/B2: 4.04446	Sterimol/B3: 6.53467
Sterimol/B4: 8.0591	Sterimol/L: 15.0934

Surface and Volume Properties
Accessible surface: 604.433	Positive charged surface: 398.59	Negative charged surface: 205.843	Volume: 371.875
Hydrophobic surface: 550.261	Hydrophilic surface: 54.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.