MMsINC Database Search


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MMsINC code: MMs03099243

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OCCC1CC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C13H19NO/c15-9-7-13-6-8-14(11-13)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1926 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.65811	SlogP: 0.7402	Reactive groups: 0

Topological Properties
Globularity: 0.0770143	Sterimol/B1: 2.67727	Sterimol/B2: 3.34848	Sterimol/B3: 3.99094
Sterimol/B4: 4.05167	Sterimol/L: 15.2423

Surface and Volume Properties
Accessible surface: 455.297	Positive charged surface: 340.382	Negative charged surface: 114.916	Volume: 229.125
Hydrophobic surface: 381.497	Hydrophilic surface: 73.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03099242
PUBCHEM-ZINC04202967