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MMsINC code: MMs01626579

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)CC(O)CN1CC(CCC1)C

InChI:

InChI=1/C22H29NO2/c1-18-9-8-14-23(15-18)16-21(24)17-25-22(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,10-13,18,21-22,24H,8-9,14-17H2,1H3/t18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3399 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -3.92025	SlogP: 3.9809	Reactive groups: 0

Topological Properties
Globularity: 0.121501	Sterimol/B1: 2.43356	Sterimol/B2: 5.33522	Sterimol/B3: 5.83277
Sterimol/B4: 6.06977	Sterimol/L: 16.5074

Surface and Volume Properties
Accessible surface: 660.105	Positive charged surface: 453.312	Negative charged surface: 206.793	Volume: 363.25
Hydrophobic surface: 597.712	Hydrophilic surface: 62.393

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

MMs01626580
ENAMINE-ZINC05602858