MMsINC Database Search


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MMsINC code: MMs00703898

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(CCC[NH2+]C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C16H19NO/c1-17-12-7-13-18-16-11-6-5-10-15(16)14-8-3-2-4-9-14/h2-6,8-11,17H,7,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4186 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.80596	SlogP: 2.3157	Reactive groups: 0

Topological Properties
Globularity: 0.100688	Sterimol/B1: 2.88071	Sterimol/B2: 4.32355	Sterimol/B3: 6.10755
Sterimol/B4: 6.12274	Sterimol/L: 14.1425

Surface and Volume Properties
Accessible surface: 522.427	Positive charged surface: 377.232	Negative charged surface: 142.726	Volume: 268.625
Hydrophobic surface: 455.38	Hydrophilic surface: 67.047

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

search links for this molecule:

Parent related molecule:

MMs00703897
CHEMBRIDGE-ZINC02187415