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MMsINC code: MMs03046198

Type: Ionized
Formula: C₂₂H₃₃N₃O₂+2

SMILES:

O(CC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H31N3O2/c1-24(2)12-13-27-21-15-19-17(14-20(21)26-5)10-11-23-22(19)16-6-8-18(9-7-16)25(3)4/h6-9,14-15,22-23H,10-13H2,1-5H3/p+2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7284 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -2.95443	SlogP: 0.58887	Reactive groups: 0

Topological Properties
Globularity: 0.101464	Sterimol/B1: 2.99207	Sterimol/B2: 4.05177	Sterimol/B3: 5.34275
Sterimol/B4: 7.65598	Sterimol/L: 16.6992

Surface and Volume Properties
Accessible surface: 673.172	Positive charged surface: 597.755	Negative charged surface: 75.4175	Volume: 396
Hydrophobic surface: 586.736	Hydrophilic surface: 86.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs03046197
PUBCHEM-ZINC03696160