MMsINC Database Search


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

MMsINC code: MMs03941602

Type: Neutral
Formula: C₂₃H₃₃N₃O₂

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccccc1CNCCN(CC)CC

InChI:

InChI=1/C23H33N3O2/c1-3-26(4-2)17-16-24-18-21-12-8-9-13-22(21)28-19-23(27)25-15-14-20-10-6-5-7-11-20/h5-13,24H,3-4,14-19H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9505 kcal/mol

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -3.73001	SlogP: 3.12207	Reactive groups: 0

Topological Properties
Globularity: 0.0556025	Sterimol/B1: 2.12809	Sterimol/B2: 2.25541	Sterimol/B3: 5.08867
Sterimol/B4: 12.6559	Sterimol/L: 18.3512

Surface and Volume Properties
Accessible surface: 767.926	Positive charged surface: 540.8	Negative charged surface: 227.126	Volume: 411.375
Hydrophobic surface: 654.926	Hydrophilic surface: 113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03941603
SPECS-ZINC04657645