MMsINC Database Search


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

MMsINC code: MMs03413500

Type: Neutral
Formula: C₁₆H₂₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCC)NCCCCCC)C

InChI:

InChI=1/C16H27N5O2/c1-4-6-8-9-10-17-15-18-13-12(21(15)11-7-5-2)14(22)19-16(23)20(13)3/h4-11H2,1-3H3,(H2,17,18,19,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.0056 kcal/mol

Physical Properties
Molecular Weight: 322.433 g/mol	logS: -4.28697	SlogP: 2.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0372993	Sterimol/B1: 3.12611	Sterimol/B2: 3.15957	Sterimol/B3: 6.52275
Sterimol/B4: 7.15902	Sterimol/L: 17.6932

Surface and Volume Properties
Accessible surface: 632.615	Positive charged surface: 499.996	Negative charged surface: 132.619	Volume: 329
Hydrophobic surface: 425.858	Hydrophilic surface: 206.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.