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MMsINC code: MMs03287205

Type: Neutral
Formula: C₂₃H₂₇NO₂

SMILES:

O(C(=O)CC)C1(CCN(CC1)C\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H27NO2/c1-2-22(25)26-23(21-13-7-4-8-14-21)15-18-24(19-16-23)17-9-12-20-10-5-3-6-11-20/h3-14H,2,15-19H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8348 kcal/mol

Physical Properties
Molecular Weight: 349.474 g/mol	logS: -4.69973	SlogP: 4.9558	Reactive groups: 1

Topological Properties
Globularity: 0.0758951	Sterimol/B1: 2.28039	Sterimol/B2: 3.7687	Sterimol/B3: 3.97221
Sterimol/B4: 8.56459	Sterimol/L: 17.8542

Surface and Volume Properties
Accessible surface: 648.452	Positive charged surface: 418.665	Negative charged surface: 229.787	Volume: 365.5
Hydrophobic surface: 600.144	Hydrophilic surface: 48.308

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

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Ions/Tautomers related molecules

MMs03287206
PUBCHEM-ZINC05497914