MMsINC Database Search


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

MMsINC code: MMs01039383

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)C

InChI:

InChI=1/C22H29NO2/c1-3-25-20-13-11-19(12-14-20)22(2,24)21(17-23-15-7-8-16-23)18-9-5-4-6-10-18/h4-6,9-14,21,24H,3,7-8,15-17H2,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.257 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -4.0149	SlogP: 4.4839	Reactive groups: 0

Topological Properties
Globularity: 0.137048	Sterimol/B1: 3.78589	Sterimol/B2: 4.39434	Sterimol/B3: 5.77058
Sterimol/B4: 5.91399	Sterimol/L: 16.9483

Surface and Volume Properties
Accessible surface: 628.008	Positive charged surface: 442.167	Negative charged surface: 185.84	Volume: 361.5
Hydrophobic surface: 561.882	Hydrophilic surface: 66.126

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

MMs01039384
CHEMDIV-ZINC06811645