MMsINC Database Search


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MMsINC code: MMs00047579

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O1CC(N=C1c1cnccc1C)(C)C

InChI:

InChI=1/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7114 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.88042	SlogP: 1.94542	Reactive groups: 0

Topological Properties
Globularity: 0.105936	Sterimol/B1: 2.28014	Sterimol/B2: 3.4522	Sterimol/B3: 3.50481
Sterimol/B4: 6.14397	Sterimol/L: 12.2294

Surface and Volume Properties
Accessible surface: 401.326	Positive charged surface: 301.049	Negative charged surface: 100.277	Volume: 198.125
Hydrophobic surface: 335.31	Hydrophilic surface: 66.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.