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NCID-ZINC01690982

MMsINC code: MMs02323155

Type: Ionized
Formula: C₈H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C8H18N2O2/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.0332 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 175.252 g/mol	logS: -0.24241	SlogP: -0.7329	Reactive groups: 0

Topological Properties
Globularity: 0.0695165	Sterimol/B1: 2.98952	Sterimol/B2: 3.05564	Sterimol/B3: 3.26189
Sterimol/B4: 4.16588	Sterimol/L: 14.5846

Surface and Volume Properties
Accessible surface: 436.329	Positive charged surface: 383.415	Negative charged surface: 52.9144	Volume: 194.25
Hydrophobic surface: 290.382	Hydrophilic surface: 145.947

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

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Parent related molecule:

MMs02323154
NCID-ZINC01690982