MMsINC Database Search


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

MMsINC code: MMs00780801

Type: Neutral
Formula: C₂₂H₃₂N₂O

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCN(CC1)CC1CCCCC1

InChI:

InChI=1/C22H32N2O/c25-22(24-15-12-19-8-4-5-9-21(19)17-24)20-10-13-23(14-11-20)16-18-6-2-1-3-7-18/h4-5,8-9,18,20H,1-3,6-7,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.786 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.99001	SlogP: 4.12997	Reactive groups: 0

Topological Properties
Globularity: 0.0743794	Sterimol/B1: 3.28837	Sterimol/B2: 3.66249	Sterimol/B3: 4.47745
Sterimol/B4: 6.88366	Sterimol/L: 17.7996

Surface and Volume Properties
Accessible surface: 628.415	Positive charged surface: 471.604	Negative charged surface: 156.811	Volume: 360.875
Hydrophobic surface: 601.645	Hydrophilic surface: 26.77

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

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

MMs00780802
CHEMBRIDGE-ZINC04725560