MMsINC Database Search


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

MMsINC code: MMs01973637

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

OC(CNc1cccc(C)c1C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C21H26N2O/c1-14-8-7-10-20(15(14)2)22-12-18(24)13-23-17(4)16(3)19-9-5-6-11-21(19)23/h5-11,18,22,24H,12-13H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.678 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.0653	SlogP: 4.61438	Reactive groups: 0

Topological Properties
Globularity: 0.0913099	Sterimol/B1: 2.83178	Sterimol/B2: 5.1299	Sterimol/B3: 5.2998
Sterimol/B4: 5.78601	Sterimol/L: 17.2565

Surface and Volume Properties
Accessible surface: 614.565	Positive charged surface: 374.662	Negative charged surface: 235.062	Volume: 344.5
Hydrophobic surface: 575.411	Hydrophilic surface: 39.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.