MMsINC Database Search


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MMsINC code: MMs02879002

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1ccccc1CC)NCC=C

InChI:

InChI=1/C12H16N2O/c1-3-9-13-12(15)14-11-8-6-5-7-10(11)4-2/h3,5-8H,1,4,9H2,2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8062 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.60011	SlogP: 2.55647	Reactive groups: 0

Topological Properties
Globularity: 0.0511471	Sterimol/B1: 2.24575	Sterimol/B2: 2.5422	Sterimol/B3: 3.63888
Sterimol/B4: 7.5089	Sterimol/L: 14.1081

Surface and Volume Properties
Accessible surface: 457.949	Positive charged surface: 285.893	Negative charged surface: 172.056	Volume: 216.875
Hydrophobic surface: 324.538	Hydrophilic surface: 133.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.