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MMsINC code: MMs03210476

Type: Ionized
Formula: C₂₂H₂₄N₂O₂

SMILES:

OCC([NH2+]Cc1c2n(c3c(c2ccc1)c1c(cc3)cccc1)C)(C[O-])C

InChI:

InChI=1/C22H23N2O2/c1-22(13-25,14-26)23-12-16-7-5-9-18-20-17-8-4-3-6-15(17)10-11-19(20)24(2)21(16)18/h3-11,23,25H,12-14H2,1-2H3/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)=75.4161 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.00311	SlogP: 3.3552	Reactive groups: 0

Topological Properties
Globularity: 0.0484589	Sterimol/B1: 2.53101	Sterimol/B2: 3.25946	Sterimol/B3: 4.76185
Sterimol/B4: 7.25012	Sterimol/L: 17.5458

Surface and Volume Properties
Accessible surface: 588.091	Positive charged surface: 330.309	Negative charged surface: 235.79	Volume: 352.875
Hydrophobic surface: 484.065	Hydrophilic surface: 104.026

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

search links for this molecule:

Parent related molecule:

MMs03210475
PUBCHEM-ZINC05138475