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MMsINC code: MMs03331904

Type: Neutral
Formula: C₂₀H₂₉NO₂

SMILES:

O(C)c1cc2C3N(CC(C3)C3CCCCC3)CCc2cc1OC

InChI:

InChI=1/C20H29NO2/c1-22-19-11-15-8-9-21-13-16(14-6-4-3-5-7-14)10-18(21)17(15)12-20(19)23-2/h11-12,14,16,18H,3-10,13H2,1-2H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1536 kcal/mol

Physical Properties
Molecular Weight: 315.457 g/mol	logS: -4.76917	SlogP: 4.29867	Reactive groups: 0

Topological Properties
Globularity: 0.0788009	Sterimol/B1: 2.3267	Sterimol/B2: 5.01951	Sterimol/B3: 5.15775
Sterimol/B4: 6.39373	Sterimol/L: 16.6401

Surface and Volume Properties
Accessible surface: 584.561	Positive charged surface: 499.101	Negative charged surface: 85.4596	Volume: 331.75
Hydrophobic surface: 564.863	Hydrophilic surface: 19.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03331905
PUBCHEM-ZINC05639703