MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03020663

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(C(Cc1ccccc1)Cc1ccccc1)CC(O)CN1CCCC1

InChI:

InChI=1/C22H29NO2/c24-21(17-23-13-7-8-14-23)18-25-22(15-19-9-3-1-4-10-19)16-20-11-5-2-6-12-20/h1-6,9-12,21-22,24H,7-8,13-18H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.855 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -3.63965	SlogP: 3.31364	Reactive groups: 0

Topological Properties
Globularity: 0.104727	Sterimol/B1: 2.11812	Sterimol/B2: 3.20259	Sterimol/B3: 4.26429
Sterimol/B4: 11.121	Sterimol/L: 14.3363

Surface and Volume Properties
Accessible surface: 625.312	Positive charged surface: 440.98	Negative charged surface: 184.333	Volume: 362.75
Hydrophobic surface: 602.573	Hydrophilic surface: 22.739

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03020664
PUBCHEM-ZINC03607732