MMsINC Database Search


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MMsINC code: MMs02850513

Type: Ionized
Formula: C₉H₂₁N₂O₂+

SMILES:

O(CCC)C(=O)NCCC[NH+](C)C

InChI:

InChI=1/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.3456 kcal/mol

Physical Properties
Molecular Weight: 189.279 g/mol	logS: -0.44418	SlogP: -0.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0567339	Sterimol/B1: 2.76181	Sterimol/B2: 3.21828	Sterimol/B3: 3.47679
Sterimol/B4: 4.59191	Sterimol/L: 15.8022

Surface and Volume Properties
Accessible surface: 467.345	Positive charged surface: 407.037	Negative charged surface: 60.3074	Volume: 211.25
Hydrophobic surface: 321.717	Hydrophilic surface: 145.628

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

MMs02850512
PUBCHEM-ZINC02013333