MMsINC Database Search


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MMsINC code: MMs00340052

Type: Ionized
Formula: C₁₀H₂₀N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NC

InChI:

InChI=1/C10H19N3O2/c1-3-13-6-4-5-8(13)7-12-10(15)9(14)11-2/h8H,3-7H2,1-2H3,(H,11,14)(H,12,15)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8649 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -0.68877	SlogP: -2.0842	Reactive groups: 0

Topological Properties
Globularity: 0.0549761	Sterimol/B1: 2.38129	Sterimol/B2: 2.86651	Sterimol/B3: 3.48462
Sterimol/B4: 5.84165	Sterimol/L: 14.9572

Surface and Volume Properties
Accessible surface: 458.05	Positive charged surface: 371.203	Negative charged surface: 86.8464	Volume: 223.625
Hydrophobic surface: 315.634	Hydrophilic surface: 142.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00340051
ASINEX-ZINC04476489