MMsINC Database Search


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

MMsINC code: MMs03694496

Type: Ionized
Formula: C₂₂H₃₃N₄O+

SMILES:

O(C)c1c(cc(cc1C)C[NH+]1CCN(CC1)c1ncccc1NCCC)C

InChI:

InChI=1/C22H32N4O/c1-5-8-23-20-7-6-9-24-22(20)26-12-10-25(11-13-26)16-19-14-17(2)21(27-4)18(3)15-19/h6-7,9,14-15,23H,5,8,10-13,16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.137 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -2.85241	SlogP: 2.70044	Reactive groups: 0

Topological Properties
Globularity: 0.0806535	Sterimol/B1: 2.52775	Sterimol/B2: 4.38867	Sterimol/B3: 4.99398
Sterimol/B4: 9.90911	Sterimol/L: 18.7771

Surface and Volume Properties
Accessible surface: 700.487	Positive charged surface: 556.48	Negative charged surface: 144.006	Volume: 400.5
Hydrophobic surface: 626.355	Hydrophilic surface: 74.132

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

MMs03694495
PUBCHEM-ZINC06380553