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MMsINC code: MMs02289280

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(C)c1cc2C34[NH+](CCC3=CCC(OC)C4)CCCc2cc1OC

InChI:

InChI=1/C20H27NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,16H,4-5,7-10,13H2,1-3H3/p+1/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1032 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -2.63968	SlogP: 2.18057	Reactive groups: 0

Topological Properties
Globularity: 0.419689	Sterimol/B1: 4.21588	Sterimol/B2: 4.81214	Sterimol/B3: 5.6649
Sterimol/B4: 6.79083	Sterimol/L: 13.3271

Surface and Volume Properties
Accessible surface: 572.542	Positive charged surface: 499.894	Negative charged surface: 72.648	Volume: 341.25
Hydrophobic surface: 517.674	Hydrophilic surface: 54.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02289279
NCID-ZINC01649219