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MMsINC code: MMs01149807

Type: Neutral
Formula: C₂₂H₃₄N₂O₂

SMILES:

O(CC(O)CN(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/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.801 kcal/mol

Physical Properties
Molecular Weight: 358.526 g/mol	logS: -3.48782	SlogP: 4.23302	Reactive groups: 0

Topological Properties
Globularity: 0.297971	Sterimol/B1: 3.64106	Sterimol/B2: 4.91658	Sterimol/B3: 6.15559
Sterimol/B4: 7.49819	Sterimol/L: 16.0749

Surface and Volume Properties
Accessible surface: 634.651	Positive charged surface: 453.973	Negative charged surface: 180.679	Volume: 390.5
Hydrophobic surface: 524.875	Hydrophilic surface: 109.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01149808
COMGENEX-ZINC04588695