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MMsINC code: MMs01584004

Type: Neutral
Formula: C₂₁H₂₉NO₂

SMILES:

O(CC(O)CNC(C)c1ccccc1)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C21H29NO2/c1-15(2)21-11-10-20(12-16(21)3)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-12,15,17,19,22-23H,13-14H2,1-4H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6214 kcal/mol

Physical Properties
Molecular Weight: 327.468 g/mol	logS: -5.07305	SlogP: 4.30442	Reactive groups: 0

Topological Properties
Globularity: 0.0394794	Sterimol/B1: 2.4662	Sterimol/B2: 3.61925	Sterimol/B3: 4.07738
Sterimol/B4: 6.22952	Sterimol/L: 20.1335

Surface and Volume Properties
Accessible surface: 655.388	Positive charged surface: 428.214	Negative charged surface: 227.174	Volume: 354.625
Hydrophobic surface: 537.083	Hydrophilic surface: 118.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01584005
ENAMINE-ZINC05073662