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MMsINC code: MMs00715585

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCCCCc1ccccc1

InChI:

InChI=1/C20H25NO2/c1-23-19-13-10-18(11-14-19)12-15-20(22)21-16-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1926 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.07114	SlogP: 3.76684	Reactive groups: 0

Topological Properties
Globularity: 0.0240561	Sterimol/B1: 2.66686	Sterimol/B2: 2.72462	Sterimol/B3: 4.40685
Sterimol/B4: 5.07857	Sterimol/L: 23.0504

Surface and Volume Properties
Accessible surface: 653.106	Positive charged surface: 447.241	Negative charged surface: 205.865	Volume: 333.125
Hydrophobic surface: 593.036	Hydrophilic surface: 60.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.