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MMsINC code: MMs00546084

Type: Neutral
Formula: C₂₃H₂₉NO₂

SMILES:

O(C(=O)c1ccccc1)C1(CC(N(CC1C)C(C)C)C)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-17(2)24-16-18(3)23(15-19(24)4,21-13-9-6-10-14-21)26-22(25)20-11-7-5-8-12-20/h5-14,17-19H,15-16H2,1-4H3/t18-,19-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.64 kcal/mol

Physical Properties
Molecular Weight: 351.49 g/mol	logS: -5.16818	SlogP: 5.1891	Reactive groups: 0

Topological Properties
Globularity: 0.211388	Sterimol/B1: 2.27067	Sterimol/B2: 5.28084	Sterimol/B3: 6.24976
Sterimol/B4: 7.60075	Sterimol/L: 14.0317

Surface and Volume Properties
Accessible surface: 603.506	Positive charged surface: 374.32	Negative charged surface: 229.187	Volume: 369.25
Hydrophobic surface: 519.789	Hydrophilic surface: 83.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00546085
CHEMBLOCK-ZINC04188297