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MMsINC code: MMs03375039

Type: Ionized
Formula: C₂₃H₂₃NO₂

SMILES:

OCC([NH2+]Cc1cc2c(c3c(c4c(cc3)cccc4)cc2)cc1)(C[O-])C

InChI:

InChI=1/C23H22NO2/c1-23(14-25,15-26)24-13-16-6-9-20-18(12-16)8-11-21-19-5-3-2-4-17(19)7-10-22(20)21/h2-12,24-25H,13-15H2,1H3/q-1/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5715 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.72828	SlogP: 3.6575	Reactive groups: 0

Topological Properties
Globularity: 0.032986	Sterimol/B1: 2.50046	Sterimol/B2: 3.45868	Sterimol/B3: 4.74065
Sterimol/B4: 5.53382	Sterimol/L: 19.2898

Surface and Volume Properties
Accessible surface: 604.877	Positive charged surface: 331.296	Negative charged surface: 243.397	Volume: 354.125
Hydrophobic surface: 499.541	Hydrophilic surface: 105.336

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:

MMs03375038
PUBCHEM-ZINC05761713