MMsINC Database Search


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MMsINC code: MMs00595862

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

o1cccc1C(CCN(Cc1ccccc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25NO2/c1-18-10-12-21(13-11-18)22(23-9-6-16-26-23)14-15-24(19(2)25)17-20-7-4-3-5-8-20/h3-13,16,22H,14-15,17H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7579 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -5.33147	SlogP: 5.42512	Reactive groups: 0

Topological Properties
Globularity: 0.0933269	Sterimol/B1: 2.96773	Sterimol/B2: 4.8518	Sterimol/B3: 4.99038
Sterimol/B4: 6.92813	Sterimol/L: 17.6964

Surface and Volume Properties
Accessible surface: 638.776	Positive charged surface: 366.353	Negative charged surface: 272.422	Volume: 366.625
Hydrophobic surface: 600.851	Hydrophilic surface: 37.925

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

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Ions/Tautomers related molecules: no related molecules available.