MMsINC Database Search


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MMsINC code: MMs03956366

Type: Ionized
Formula: C₁₀H₂₂N₃O₂+

SMILES:

O=C(NC(CC)C)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C10H21N3O2/c1-5-8(2)12-10(15)9(14)11-6-7-13(3)4/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6848 kcal/mol

Physical Properties
Molecular Weight: 216.305 g/mol	logS: -0.66537	SlogP: -1.8382	Reactive groups: 0

Topological Properties
Globularity: 0.0627659	Sterimol/B1: 2.10667	Sterimol/B2: 3.07695	Sterimol/B3: 3.79921
Sterimol/B4: 5.97658	Sterimol/L: 15.1416

Surface and Volume Properties
Accessible surface: 496.059	Positive charged surface: 403.431	Negative charged surface: 92.6277	Volume: 233.625
Hydrophobic surface: 303.515	Hydrophilic surface: 192.544

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:

MMs03956365
VITASM-ZINC04681472