MMsINC Database Search


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MMsINC code: MMs02241048

Type: Ionized
Formula: C₁₀H₁₉N₂O₂+

SMILES:

O=C1N(CC[NH+](CC)CC)C(=O)CC1

InChI:

InChI=1/C10H18N2O2/c1-3-11(4-2)7-8-12-9(13)5-6-10(12)14/h3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.41325 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -0.48503	SlogP: -0.9399	Reactive groups: 0

Topological Properties
Globularity: 0.0905305	Sterimol/B1: 2.21423	Sterimol/B2: 3.12949	Sterimol/B3: 3.26944
Sterimol/B4: 6.63489	Sterimol/L: 12.0943

Surface and Volume Properties
Accessible surface: 431.628	Positive charged surface: 312.46	Negative charged surface: 119.168	Volume: 213
Hydrophobic surface: 295.642	Hydrophilic surface: 135.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02241047
NCID-ZINC01584359