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MMsINC code: MMs01149808

Type: Ionized
Formula: C₂₂H₃₅N₂O₂+

SMILES:

O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)C

InChI:

InChI=1/C22H34N2O2/c1-18(2)11-13-23(16-22(25)17-26-4)15-21-10-7-12-24(21)14-20-9-6-5-8-19(20)3/h5-10,12,18,22,25H,11,13-17H2,1-4H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9586 kcal/mol

Physical Properties
Molecular Weight: 359.534 g/mol	logS: -3.46343	SlogP: 2.81592	Reactive groups: 0

Topological Properties
Globularity: 0.359244	Sterimol/B1: 4.49605	Sterimol/B2: 5.26821	Sterimol/B3: 6.4625
Sterimol/B4: 6.99666	Sterimol/L: 15.0603

Surface and Volume Properties
Accessible surface: 638.977	Positive charged surface: 479.563	Negative charged surface: 159.414	Volume: 397.625
Hydrophobic surface: 539.505	Hydrophilic surface: 99.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs01149807
COMGENEX-ZINC04588695