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PUBCHEM-ZINC05916104

MMsINC code: MMs03442573

Type: Ionized
Formula: C₉H₁₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CC)CC

InChI:

InChI=1/C9H18N2O/c1-3-9(12)11-7-5-10(4-2)6-8-11/h3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6003 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.264 g/mol	logS: -0.2158	SlogP: -0.8566	Reactive groups: 0

Topological Properties
Globularity: 0.0798123	Sterimol/B1: 2.7662	Sterimol/B2: 2.99173	Sterimol/B3: 3.71263
Sterimol/B4: 4.43012	Sterimol/L: 13.2194

Surface and Volume Properties
Accessible surface: 399.556	Positive charged surface: 330.661	Negative charged surface: 68.8948	Volume: 191.625
Hydrophobic surface: 297.656	Hydrophilic surface: 101.9

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03442572
PUBCHEM-ZINC05916104