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MMsINC code: MMs03266947

Type: Ionized
Formula: C₁₁H₂₀N₃O₂+

SMILES:

O=C1N2C(CCC2)C(=O)NC1CCCC[NH3+]

InChI:

InChI=1/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9H,1-7,12H2,(H,13,15)/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4749 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -0.80319	SlogP: -1.112	Reactive groups: 0

Topological Properties
Globularity: 0.0426886	Sterimol/B1: 2.54524	Sterimol/B2: 3.6118	Sterimol/B3: 3.86933
Sterimol/B4: 4.69448	Sterimol/L: 15.4974

Surface and Volume Properties
Accessible surface: 467.489	Positive charged surface: 379.037	Negative charged surface: 88.4519	Volume: 227.875
Hydrophobic surface: 288.305	Hydrophilic surface: 179.184

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03266946
PUBCHEM-ZINC05426269