MMsINC Database Search


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

MMsINC code: MMs03577298

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

OC(=O)C1N(CCCC1)C(c1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO2/c1-3-17-9-13-19(14-10-17)21(18-11-7-16(2)8-12-18)23-15-5-4-6-20(23)22(24)25/h7-14,20-21H,3-6,15H2,1-2H3,(H,24,25)/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.024 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -5.23728	SlogP: 4.68139	Reactive groups: 0

Topological Properties
Globularity: 0.165098	Sterimol/B1: 3.16931	Sterimol/B2: 4.68032	Sterimol/B3: 5.65739
Sterimol/B4: 7.5487	Sterimol/L: 13.6954

Surface and Volume Properties
Accessible surface: 593.582	Positive charged surface: 410.741	Negative charged surface: 182.841	Volume: 350
Hydrophobic surface: 510.533	Hydrophilic surface: 83.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.