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PUBCHEM-ZINC05674776

MMsINC code: MMs03343518

Type: Ionized
Formula: C₂₁H₂₈NO₃+

SMILES:

O1CCCC1CC(C(OCC[NH+](C)C)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H27NO3/c1-22(2)12-14-25-21(23)20(15-17-9-6-13-24-17)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,17,20H,6,9,12-15H2,1-2H3/p+1/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7032 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -4.35081	SlogP: 2.1802	Reactive groups: 0

Topological Properties
Globularity: 0.198172	Sterimol/B1: 3.73887	Sterimol/B2: 4.23714	Sterimol/B3: 5.36567
Sterimol/B4: 8.14023	Sterimol/L: 14.5342

Surface and Volume Properties
Accessible surface: 636.343	Positive charged surface: 485.679	Negative charged surface: 144.393	Volume: 363.125
Hydrophobic surface: 554.96	Hydrophilic surface: 81.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03343517
PUBCHEM-ZINC05674776