MMsINC Database Search


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MMsINC code: MMs00016686

Type: Neutral
Formula: C₂₄H₂₃NO₂

SMILES:

O=C1NC(CC1)COC(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23NO2/c26-23-17-16-22(25-23)18-27-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,25,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.829 kcal/mol

Physical Properties
Molecular Weight: 357.453 g/mol	logS: -5.44198	SlogP: 4.5852	Reactive groups: 0

Topological Properties
Globularity: 0.451845	Sterimol/B1: 2.43102	Sterimol/B2: 2.7017	Sterimol/B3: 8.63614
Sterimol/B4: 9.17473	Sterimol/L: 13.6711

Surface and Volume Properties
Accessible surface: 609.063	Positive charged surface: 360.306	Negative charged surface: 248.757	Volume: 359.5
Hydrophobic surface: 540.476	Hydrophilic surface: 68.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.