MMsINC Database Search


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MMsINC code: MMs00703897

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(CCCNC)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5985 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.83035	SlogP: 3.3419	Reactive groups: 0

Topological Properties
Globularity: 0.0455239	Sterimol/B1: 2.8032	Sterimol/B2: 3.37461	Sterimol/B3: 5.17756
Sterimol/B4: 6.69742	Sterimol/L: 14.4025

Surface and Volume Properties
Accessible surface: 521.295	Positive charged surface: 362.266	Negative charged surface: 154.43	Volume: 264.125
Hydrophobic surface: 494.888	Hydrophilic surface: 26.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00703898
CHEMBRIDGE-ZINC02187415