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PUBCHEM-ZINC05599967

MMsINC code: MMs03320123

Type: Ionized
Formula: C₂₃H₂₈NO₂+

SMILES:

O(C(=O)C(Cc1ccccc1)c1ccccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C23H27NO2/c1-24-19-12-13-20(24)16-21(15-19)26-23(25)22(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,19-22H,12-16H2,1H3/p+1/t19-,20+,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.482 g/mol	logS: -4.51027	SlogP: 2.76417	Reactive groups: 0

Topological Properties
Globularity: 0.0922186	Sterimol/B1: 2.79401	Sterimol/B2: 4.94334	Sterimol/B3: 5.5889
Sterimol/B4: 5.66418	Sterimol/L: 17.0846

Surface and Volume Properties
Accessible surface: 641.791	Positive charged surface: 452.023	Negative charged surface: 189.768	Volume: 369
Hydrophobic surface: 584.968	Hydrophilic surface: 56.823

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

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:

MMs03320122
PUBCHEM-ZINC05599967