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MMsINC code: MMs03292151

Type: Neutral
Formula: C₂₀H₃₁NO₂

SMILES:

O(C(=O)c1ccccc1)CCCN1CCC(CC1)CCCCC

InChI:

InChI=1/C20H31NO2/c1-2-3-5-9-18-12-15-21(16-13-18)14-8-17-23-20(22)19-10-6-4-7-11-19/h4,6-7,10-11,18H,2-3,5,8-9,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3228 kcal/mol

Physical Properties
Molecular Weight: 317.473 g/mol	logS: -5.19652	SlogP: 4.5258	Reactive groups: 0

Topological Properties
Globularity: 0.0212154	Sterimol/B1: 2.74002	Sterimol/B2: 3.06066	Sterimol/B3: 3.42583
Sterimol/B4: 7.4887	Sterimol/L: 21.9788

Surface and Volume Properties
Accessible surface: 663.648	Positive charged surface: 496.455	Negative charged surface: 167.193	Volume: 348.375
Hydrophobic surface: 600.421	Hydrophilic surface: 63.227

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

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

MMs03292152
PUBCHEM-ZINC05511296