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MMsINC code: MMs03020633

Type: Neutral
Formula: C₂₃H₃₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(O)C(N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C23H31NO2/c1-3-26-22-11-9-21(10-12-22)23(25)18(2)24-15-13-20(14-16-24)17-19-7-5-4-6-8-19/h4-12,18,20,23,25H,3,13-17H2,1-2H3/t18-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.7 kcal/mol

Physical Properties
Molecular Weight: 353.506 g/mol	logS: -4.53012	SlogP: 4.55737	Reactive groups: 0

Topological Properties
Globularity: 0.0414857	Sterimol/B1: 3.04522	Sterimol/B2: 3.8974	Sterimol/B3: 4.49424
Sterimol/B4: 5.21662	Sterimol/L: 20.7436

Surface and Volume Properties
Accessible surface: 665.184	Positive charged surface: 447.071	Negative charged surface: 218.113	Volume: 374.625
Hydrophobic surface: 584.818	Hydrophilic surface: 80.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs03020634
PUBCHEM-ZINC03607692