MMsINC Database Search


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

MMsINC code: MMs01393388

Type: Ionized
Formula: C₁₃H₂₇N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)NC(C)(C)C)CNC

InChI:

InChI=1/C13H26N4O2/c1-13(2,3)15-11(18)10-16-5-7-17(8-6-16)12(19)9-14-4/h14H,5-10H2,1-4H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9878 kcal/mol

Physical Properties
Molecular Weight: 271.385 g/mol	logS: -0.6006	SlogP: -2.1524	Reactive groups: 0

Topological Properties
Globularity: 0.051567	Sterimol/B1: 2.34562	Sterimol/B2: 4.19903	Sterimol/B3: 4.43549
Sterimol/B4: 4.54574	Sterimol/L: 17.5735

Surface and Volume Properties
Accessible surface: 556.539	Positive charged surface: 463.123	Negative charged surface: 93.4164	Volume: 288.5
Hydrophobic surface: 400.913	Hydrophilic surface: 155.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01393387
ENAMINE-ZINC03357031