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MMsINC code: MMs01269402

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)CC(O)CN1CCn2c(ccc2)C1C

InChI:

InChI=1/C18H24N2O2/c1-15-18-8-5-9-19(18)10-11-20(15)12-17(21)14-22-13-16-6-3-2-4-7-16/h2-9,15,17,21H,10-14H2,1H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7307 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -1.93053	SlogP: 3.0707	Reactive groups: 0

Topological Properties
Globularity: 0.0510862	Sterimol/B1: 2.12054	Sterimol/B2: 3.53572	Sterimol/B3: 3.81116
Sterimol/B4: 6.68285	Sterimol/L: 18.7171

Surface and Volume Properties
Accessible surface: 588.697	Positive charged surface: 396.465	Negative charged surface: 192.232	Volume: 309.875
Hydrophobic surface: 495.508	Hydrophilic surface: 93.189

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01269403
ENAMINE-ZINC02641513