MMsINC Database Search


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MMsINC code: MMs03777808

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O\N=C(\N1CCCCC1)/c1ccccc1

InChI:

InChI=1/C12H16N2O/c15-13-12(11-7-3-1-4-8-11)14-9-5-2-6-10-14/h1,3-4,7-8,15H,2,5-6,9-10H2/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6942 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.99439	SlogP: 2.3083	Reactive groups: 0

Topological Properties
Globularity: 0.085589	Sterimol/B1: 3.2801	Sterimol/B2: 3.41263	Sterimol/B3: 3.48096
Sterimol/B4: 5.72115	Sterimol/L: 12.4118

Surface and Volume Properties
Accessible surface: 416.362	Positive charged surface: 292.916	Negative charged surface: 123.446	Volume: 211.875
Hydrophobic surface: 345.844	Hydrophilic surface: 70.518

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: no related molecules available.