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MMsINC code: MMs00804088

Type: Ionized
Formula: C₂₃H₂₆NO₂+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH2+]C(C(O)c1ccccc1)C

InChI:

InChI=1/C23H25NO2/c1-18(23(25)21-10-6-3-7-11-21)24-16-19-12-14-22(15-13-19)26-17-20-8-4-2-5-9-20/h2-15,18,23-25H,16-17H2,1H3/p+1/t18-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8483 kcal/mol

Physical Properties
Molecular Weight: 348.466 g/mol	logS: -4.81184	SlogP: 4.0794	Reactive groups: 0

Topological Properties
Globularity: 0.0663497	Sterimol/B1: 2.23259	Sterimol/B2: 3.78982	Sterimol/B3: 4.28167
Sterimol/B4: 8.92412	Sterimol/L: 18.4232

Surface and Volume Properties
Accessible surface: 686.19	Positive charged surface: 421.423	Negative charged surface: 264.767	Volume: 372.5
Hydrophobic surface: 619.489	Hydrophilic surface: 66.701

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

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Parent related molecule:

MMs00804087
CHEMBRIDGE-ZINC04857784