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PUBCHEM-ZINC05132655

MMsINC code: MMs03207620

Type: Ionized
Formula: C₂₃H₂₉N₂O₃+

SMILES:

O(CC1C\2CC3[NH+](C/C/2=C\C)CCC23C1N(c1c2cccc1)C(=O)C)C(=O)C

InChI:

InChI=1/C23H28N2O3/c1-4-16-12-24-10-9-23-19-7-5-6-8-20(19)25(14(2)26)22(23)18(13-28-15(3)27)17(16)11-21(23)24/h4-8,17-18,21-22H,9-13H2,1-3H3/p+1/b16-4+/t17-,18-,21-,22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7884 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -3.22945	SlogP: 1.4758	Reactive groups: 0

Topological Properties
Globularity: 0.399631	Sterimol/B1: 4.67188	Sterimol/B2: 5.43588	Sterimol/B3: 5.63419
Sterimol/B4: 7.9722	Sterimol/L: 14.6948

Surface and Volume Properties
Accessible surface: 617.221	Positive charged surface: 412.785	Negative charged surface: 204.437	Volume: 379.125
Hydrophobic surface: 505.424	Hydrophilic surface: 111.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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:

MMs03207619
PUBCHEM-ZINC05132655