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MMsINC code: MMs02354000

Type: Neutral
Formula: C₂₅H₃₃NO₂

SMILES:

O(C(Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC=C(C)C

InChI:

InChI=1/C25H33NO2/c1-20(2)16-17-24(27)28-25(21(3)19-26(4)5,23-14-10-7-11-15-23)18-22-12-8-6-9-13-22/h6-16,21H,17-19H2,1-5H3/t21-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.704 kcal/mol

Physical Properties
Molecular Weight: 379.544 g/mol	logS: -5.24981	SlogP: 5.53327	Reactive groups: 1

Topological Properties
Globularity: 0.282751	Sterimol/B1: 2.90432	Sterimol/B2: 5.64514	Sterimol/B3: 5.73093
Sterimol/B4: 6.41686	Sterimol/L: 15.0242

Surface and Volume Properties
Accessible surface: 652.256	Positive charged surface: 453.729	Negative charged surface: 198.527	Volume: 406.5
Hydrophobic surface: 621.557	Hydrophilic surface: 30.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02354001
NCID-ZINC01731149