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MMsINC code: MMs02217618

Type: Ionized
Formula: C₂₄H₃₀NO₄+

SMILES:

O(C)c1ccc(cc1)C(=O)CC1[NH+](C)C(CCC1)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C24H29NO4/c1-25-19(15-23(26)17-7-11-21(28-2)12-8-17)5-4-6-20(25)16-24(27)18-9-13-22(29-3)14-10-18/h7-14,19-20H,4-6,15-16H2,1-3H3/p+1/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4934 kcal/mol

Physical Properties
Molecular Weight: 396.507 g/mol	logS: -4.28129	SlogP: 2.9854	Reactive groups: 0

Topological Properties
Globularity: 0.0280792	Sterimol/B1: 2.39108	Sterimol/B2: 3.40734	Sterimol/B3: 5.15767
Sterimol/B4: 5.7088	Sterimol/L: 23.6931

Surface and Volume Properties
Accessible surface: 715.171	Positive charged surface: 519.576	Negative charged surface: 195.595	Volume: 404.75
Hydrophobic surface: 619.885	Hydrophilic surface: 95.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs02217617
NCID-ZINC00640252