MMsINC Database Search


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

MMsINC code: MMs00908875

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C23H25N3O/c1-16-10-11-18(14-17(16)2)24-22-15-20(19-8-4-5-9-21(19)25-22)23(27)26-12-6-3-7-13-26/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.685 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.64713	SlogP: 5.22134	Reactive groups: 0

Topological Properties
Globularity: 0.0528288	Sterimol/B1: 3.26669	Sterimol/B2: 4.28984	Sterimol/B3: 4.81836
Sterimol/B4: 7.00724	Sterimol/L: 17.5116

Surface and Volume Properties
Accessible surface: 639.075	Positive charged surface: 417.879	Negative charged surface: 216.258	Volume: 365.625
Hydrophobic surface: 578.571	Hydrophilic surface: 60.504

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.