MMsINC Database Search


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MMsINC code: MMs02847910

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O1CCN=C1NC(CC)c1ccccc1

InChI:

InChI=1/C12H16N2O/c1-2-11(10-6-4-3-5-7-10)14-12-13-8-9-15-12/h3-7,11H,2,8-9H2,1H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4298 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.38042	SlogP: 2.209	Reactive groups: 0

Topological Properties
Globularity: 0.123344	Sterimol/B1: 2.34749	Sterimol/B2: 2.60127	Sterimol/B3: 4.19668
Sterimol/B4: 5.84084	Sterimol/L: 13.1424

Surface and Volume Properties
Accessible surface: 426.887	Positive charged surface: 300.228	Negative charged surface: 126.659	Volume: 214.25
Hydrophobic surface: 366.163	Hydrophilic surface: 60.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.