MMsINC Database Search


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

MMsINC code: MMs01030583

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC(CC)C)Cc1cc(ccc1)C

InChI:

InChI=1/C22H26N2O2/c1-4-16(3)23-13-19-18-10-5-6-11-20(18)24(21(19)22(25)26)14-17-9-7-8-15(2)12-17/h5-12,16,23H,4,13-14H2,1-3H3,(H,25,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3381 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.52962	SlogP: 5.11712	Reactive groups: 0

Topological Properties
Globularity: 0.0756457	Sterimol/B1: 3.10324	Sterimol/B2: 3.10701	Sterimol/B3: 4.18255
Sterimol/B4: 8.51602	Sterimol/L: 16.6802

Surface and Volume Properties
Accessible surface: 616.675	Positive charged surface: 392.77	Negative charged surface: 218.779	Volume: 361.875
Hydrophobic surface: 496.133	Hydrophilic surface: 120.542

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.