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MMsINC code: MMs03416158

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1C2CCCN(C1)C2

InChI:

InChI=1/C21H23NO2/c23-21(24-19-15-22-13-7-12-18(19)14-22)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.458 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.14598	SlogP: 3.4559	Reactive groups: 0

Topological Properties
Globularity: 0.146271	Sterimol/B1: 2.48438	Sterimol/B2: 3.49943	Sterimol/B3: 4.31192
Sterimol/B4: 8.80749	Sterimol/L: 14.3512

Surface and Volume Properties
Accessible surface: 588.175	Positive charged surface: 399.065	Negative charged surface: 189.111	Volume: 326.5
Hydrophobic surface: 562.486	Hydrophilic surface: 25.689

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03416159
PUBCHEM-ZINC05849946