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MMsINC code: MMs03076282

Type: Ionized
Formula: C₂₂H₂₃NO₂

SMILES:

OCC([NH2+]Cc1c-2c(Cc3c-2cccc3)cc2c1cccc2)(C[O-])C

InChI:

InChI=1/C22H22NO2/c1-22(13-24,14-25)23-12-20-18-8-4-2-6-15(18)10-17-11-16-7-3-5-9-19(16)21(17)20/h2-10,23-24H,11-14H2,1H3/q-1/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1505 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -5.86978	SlogP: 2.92227	Reactive groups: 0

Topological Properties
Globularity: 0.0935602	Sterimol/B1: 2.29593	Sterimol/B2: 4.97611	Sterimol/B3: 6.77033
Sterimol/B4: 7.36351	Sterimol/L: 13.0286

Surface and Volume Properties
Accessible surface: 566.395	Positive charged surface: 326.896	Negative charged surface: 219.678	Volume: 339.375
Hydrophobic surface: 466.19	Hydrophilic surface: 100.205

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

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:

MMs03076281
PUBCHEM-ZINC03791636