MMsINC Database Search


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MMsINC code: MMs00389988

Type: Ionized
Formula: C₁₁H₁₉N₂O₂+

SMILES:

O=C1N(CCC1)C(=O)C[NH+]1CCCCC1

InChI:

InChI=1/C11H18N2O2/c14-10-5-4-8-13(10)11(15)9-12-6-2-1-3-7-12/h1-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.72178 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -0.90461	SlogP: -0.7958	Reactive groups: 0

Topological Properties
Globularity: 0.0791097	Sterimol/B1: 3.11851	Sterimol/B2: 3.25141	Sterimol/B3: 3.48417
Sterimol/B4: 3.81449	Sterimol/L: 13.7324

Surface and Volume Properties
Accessible surface: 434.462	Positive charged surface: 346.628	Negative charged surface: 87.8341	Volume: 216.75
Hydrophobic surface: 352.143	Hydrophilic surface: 82.319

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

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Parent related molecule:

MMs00389987
ASINEX-ZINC04866524