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MMsINC code: MMs02841016

Type: Ionized
Formula: C₂₃H₃₀NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC([NH+](C)C(C1)C)(C)C

InChI:

InChI=1/C23H29NO3/c1-17-15-20(16-22(2,3)24(17)4)27-21(25)23(26,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20,26H,15-16H2,1-4H3/p+1/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6964 kcal/mol

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.73948	SlogP: 2.6214	Reactive groups: 0

Topological Properties
Globularity: 0.0961525	Sterimol/B1: 2.45738	Sterimol/B2: 3.55015	Sterimol/B3: 4.09134
Sterimol/B4: 9.31182	Sterimol/L: 15.3102

Surface and Volume Properties
Accessible surface: 654.699	Positive charged surface: 435.443	Negative charged surface: 219.257	Volume: 387.375
Hydrophobic surface: 544.898	Hydrophilic surface: 109.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02841015
PUBCHEM-ZINC01998629