MMsINC Database Search


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MMsINC code: MMs00601076

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C1N(C(Nc2ccccc2)C)C(=O)CC1

InChI:

InChI=1/C12H14N2O2/c1-9(13-10-5-3-2-4-6-10)14-11(15)7-8-12(14)16/h2-6,9,13H,7-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.881 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.75585	SlogP: 1.5935	Reactive groups: 0

Topological Properties
Globularity: 0.19669	Sterimol/B1: 2.10052	Sterimol/B2: 2.53584	Sterimol/B3: 4.82791
Sterimol/B4: 6.36422	Sterimol/L: 12.172

Surface and Volume Properties
Accessible surface: 431.236	Positive charged surface: 248.261	Negative charged surface: 182.974	Volume: 214.125
Hydrophobic surface: 338.608	Hydrophilic surface: 92.628

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