MMsINC Database Search


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

MMsINC code: MMs01874170

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC(N(CC1C)C)C

InChI:

InChI=1/C22H27NO2/c1-16-15-23(3)17(2)14-20(16)25-22(24)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-21H,14-15H2,1-3H3/t16-,17+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1082 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.44979	SlogP: 4.0904	Reactive groups: 0

Topological Properties
Globularity: 0.214019	Sterimol/B1: 2.63674	Sterimol/B2: 5.29489	Sterimol/B3: 5.70858
Sterimol/B4: 7.04879	Sterimol/L: 15.2517

Surface and Volume Properties
Accessible surface: 621.071	Positive charged surface: 415.241	Negative charged surface: 205.83	Volume: 356.25
Hydrophobic surface: 562.931	Hydrophilic surface: 58.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01874171
IBS-ZINC04011372