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NCID-ZINC01677405

MMsINC code: MMs02312398

Type: Ionized
Formula: C₇H₁₈N₂O₂+2

SMILES:

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

InChI:

InChI=1/C7H17N2O2/c1-9(2,3)4-5-11-7(10)6-8/h4-6,8H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6152 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.233 g/mol	logS: 0.56681	SlogP: -1.5223	Reactive groups: 1

Topological Properties
Globularity: 0.109192	Sterimol/B1: 2.11649	Sterimol/B2: 2.88939	Sterimol/B3: 4.16595
Sterimol/B4: 4.56591	Sterimol/L: 12.2254

Surface and Volume Properties
Accessible surface: 389.654	Positive charged surface: 363.114	Negative charged surface: 26.5403	Volume: 177.5
Hydrophobic surface: 216.143	Hydrophilic surface: 173.511

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:

MMs02312397
NCID-ZINC01677405