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MMsINC code: MMs03405856

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5737 kcal/mol

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

Topological Properties
Globularity: 0.0925705	Sterimol/B1: 3.53492	Sterimol/B2: 3.81785	Sterimol/B3: 7.66656
Sterimol/B4: 7.79802	Sterimol/L: 18.2169

Surface and Volume Properties
Accessible surface: 688.874	Positive charged surface: 496.853	Negative charged surface: 192.021	Volume: 386.625
Hydrophobic surface: 533.079	Hydrophilic surface: 155.795

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

MMs03405857
PUBCHEM-ZINC05831522