MMsINC Database Search


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

MMsINC code: MMs03423787

Type: Neutral
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O=C1N(CCCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H29N5O2/c1-5-6-7-11-27-20(28)18-19(24(4)22(27)29)23-21-25(12-8-13-26(18)21)17-10-9-15(2)16(3)14-17/h9-10,14H,5-8,11-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3813 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -5.87482	SlogP: 3.92944	Reactive groups: 0

Topological Properties
Globularity: 0.0566679	Sterimol/B1: 3.30757	Sterimol/B2: 4.79351	Sterimol/B3: 5.39534
Sterimol/B4: 5.93862	Sterimol/L: 20.5083

Surface and Volume Properties
Accessible surface: 704.03	Positive charged surface: 533.05	Negative charged surface: 170.979	Volume: 396.75
Hydrophobic surface: 588.548	Hydrophilic surface: 115.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.