MMsINC Database Search


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

MMsINC code: MMs00062842

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)N1CCCCC1)C

InChI:

InChI=1/C14H21N5O2/c1-3-7-19-10-11(17(2)14(21)16-12(10)20)15-13(19)18-8-5-4-6-9-18/h3-9H2,1-2H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7125 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -2.6066	SlogP: 1.8494	Reactive groups: 0

Topological Properties
Globularity: 0.122478	Sterimol/B1: 2.05508	Sterimol/B2: 3.27272	Sterimol/B3: 4.01237
Sterimol/B4: 9.32222	Sterimol/L: 13.7923

Surface and Volume Properties
Accessible surface: 523.1	Positive charged surface: 405.302	Negative charged surface: 117.798	Volume: 276.25
Hydrophobic surface: 358.805	Hydrophilic surface: 164.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.