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MMsINC code: MMs01289517

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CC(O)CN1CCCCC1)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C22H25NO2/c24-19(15-23-12-4-1-5-13-23)16-25-20-11-10-18-9-8-17-6-2-3-7-21(17)22(18)14-20/h2-3,6-11,14,19,24H,1,4-5,12-13,15-16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8638 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.64052	SlogP: 4.2186	Reactive groups: 0

Topological Properties
Globularity: 0.0232724	Sterimol/B1: 3.19503	Sterimol/B2: 3.40523	Sterimol/B3: 3.55329
Sterimol/B4: 6.98776	Sterimol/L: 19.5722

Surface and Volume Properties
Accessible surface: 627.986	Positive charged surface: 410.171	Negative charged surface: 196.505	Volume: 344.75
Hydrophobic surface: 578.927	Hydrophilic surface: 49.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01289518
ENAMINE-ZINC03069070