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MMsINC code: MMs03821803

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)C(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H27NO3/c1-16(2)21(13-17-7-5-4-6-8-17)14-18(22)15-24-20-11-9-19(23-3)10-12-20/h4-12,16,18,22H,13-15H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2552 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -3.57892	SlogP: 2.1948	Reactive groups: 0

Topological Properties
Globularity: 0.0729259	Sterimol/B1: 2.57339	Sterimol/B2: 2.59694	Sterimol/B3: 5.20664
Sterimol/B4: 7.37651	Sterimol/L: 19.9956

Surface and Volume Properties
Accessible surface: 641.401	Positive charged surface: 449.883	Negative charged surface: 191.518	Volume: 354
Hydrophobic surface: 565.484	Hydrophilic surface: 75.917

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

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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Parent related molecule:

MMs03821802
PUBCHEM-ZINC06616530