MMsINC Database Search


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MMsINC code: MMs03407991

Type: Neutral
Formula: C₁₃H₂₂N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)C(C)C)NCCCO)C

InChI:

InChI=1/C13H21N5O3/c1-8(2)18-9-10(15-12(18)14-6-5-7-19)16(3)13(21)17(4)11(9)20/h8,19H,5-7H2,1-4H3,(H,14,15,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.64374 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -1.71579	SlogP: 0.4147	Reactive groups: 0

Topological Properties
Globularity: 0.0524327	Sterimol/B1: 2.37346	Sterimol/B2: 2.56498	Sterimol/B3: 4.87574
Sterimol/B4: 8.16782	Sterimol/L: 16.1455

Surface and Volume Properties
Accessible surface: 537.065	Positive charged surface: 428.429	Negative charged surface: 108.635	Volume: 284.25
Hydrophobic surface: 347.921	Hydrophilic surface: 189.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.