MMsINC Database Search


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MMsINC code: MMs02228686

Type: Neutral
Formula: C₂₄H₂₁NO₂

SMILES:

O(C)c1c2nc(ccc2ccc1)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21NO2/c1-27-22-14-8-9-18-15-16-21(25-23(18)22)17-24(26,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-16,26H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.718 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -5.54501	SlogP: 5.03347	Reactive groups: 0

Topological Properties
Globularity: 0.108062	Sterimol/B1: 3.01709	Sterimol/B2: 3.48276	Sterimol/B3: 4.11449
Sterimol/B4: 8.32962	Sterimol/L: 16.1072

Surface and Volume Properties
Accessible surface: 571.945	Positive charged surface: 354.494	Negative charged surface: 211.915	Volume: 354.5
Hydrophobic surface: 539.136	Hydrophilic surface: 32.809

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.