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MMsINC code: MMs03405864

Type: Neutral
Formula: C₂₂H₃₂N₂O₂

SMILES:

Oc1ccc(cc1)C(NCCCC)C(NCCCC)c1ccc(O)cc1

InChI:

InChI=1/C22H32N2O2/c1-3-5-15-23-21(17-7-11-19(25)12-8-17)22(24-16-6-4-2)18-9-13-20(26)14-10-18/h7-14,21-26H,3-6,15-16H2,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3987 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -4.02472	SlogP: 4.8506	Reactive groups: 0

Topological Properties
Globularity: 0.289484	Sterimol/B1: 2.71089	Sterimol/B2: 5.85207	Sterimol/B3: 6.067
Sterimol/B4: 7.72446	Sterimol/L: 17.9942

Surface and Volume Properties
Accessible surface: 681.103	Positive charged surface: 498.88	Negative charged surface: 182.223	Volume: 380.75
Hydrophobic surface: 526.706	Hydrophilic surface: 154.397

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03405865
PUBCHEM-ZINC05831533