MMsINC Database Search


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

MMsINC code: MMs02307045

Type: Ionized
Formula: C₁₀H₂₀N₃O₂+

SMILES:

O=C(N1CC[NH+](CC1)CCNC(=O)C)C

InChI:

InChI=1/C10H19N3O2/c1-9(14)11-3-4-12-5-7-13(8-6-12)10(2)15/h3-8H2,1-2H3,(H,11,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6089 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: 0.13325	SlogP: -2.1305	Reactive groups: 0

Topological Properties
Globularity: 0.0668989	Sterimol/B1: 2.40743	Sterimol/B2: 3.00655	Sterimol/B3: 4.00391
Sterimol/B4: 4.41864	Sterimol/L: 15.0923

Surface and Volume Properties
Accessible surface: 457.553	Positive charged surface: 354.484	Negative charged surface: 103.069	Volume: 222.25
Hydrophobic surface: 333.82	Hydrophilic surface: 123.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02307044
NCID-ZINC01671047