MMsINC Database Search


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

MMsINC code: MMs03029557

Type: Ionized
Formula: C₂₂H₃₅N₃O+2

SMILES:

O=C(N)C(CCC[NH+](C)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H33N3O/c1-24(2)16-8-14-22(21(23)26,15-9-17-25(3)4)20-13-7-11-18-10-5-6-12-19(18)20/h5-7,10-13H,8-9,14-17H2,1-4H3,(H2,23,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1499 kcal/mol

Physical Properties
Molecular Weight: 357.542 g/mol	logS: -3.87955	SlogP: 0.4123	Reactive groups: 0

Topological Properties
Globularity: 0.194841	Sterimol/B1: 3.22474	Sterimol/B2: 3.90507	Sterimol/B3: 6.60772
Sterimol/B4: 9.11209	Sterimol/L: 16.3446

Surface and Volume Properties
Accessible surface: 684.678	Positive charged surface: 547.276	Negative charged surface: 130.699	Volume: 398.5
Hydrophobic surface: 496.178	Hydrophilic surface: 188.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs03029556
PUBCHEM-ZINC03635497