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MMsINC code: MMs02312389

Type: Ionized
Formula: C₉H₂₂N₂O₂+2

SMILES:

O(C(=O)CCC[NH3+])CC[N+](C)(C)C

InChI:

InChI=1/C9H21N2O2/c1-11(2,3)7-8-13-9(12)5-4-6-10/h4-8,10H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4601 kcal/mol

Physical Properties
Molecular Weight: 190.287 g/mol	logS: 0.48312	SlogP: -0.7421	Reactive groups: 1

Topological Properties
Globularity: 0.0604849	Sterimol/B1: 2.12793	Sterimol/B2: 2.99984	Sterimol/B3: 4.1242
Sterimol/B4: 4.40322	Sterimol/L: 14.6907

Surface and Volume Properties
Accessible surface: 453.027	Positive charged surface: 419.908	Negative charged surface: 33.1193	Volume: 214.625
Hydrophobic surface: 278.958	Hydrophilic surface: 174.069

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

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Parent related molecule:

MMs02312388
NCID-ZINC01677398