MMsINC Database Search


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MMsINC code: MMs00790459

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NCC)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C12H16N2O2/c1-3-11(15)14-10-7-5-9(6-8-10)12(16)13-4-2/h5-8H,3-4H2,1-2H3,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5434 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.26944	SlogP: 1.7848	Reactive groups: 0

Topological Properties
Globularity: 0.0183626	Sterimol/B1: 2.32317	Sterimol/B2: 2.55566	Sterimol/B3: 3.1087
Sterimol/B4: 6.07342	Sterimol/L: 16.1901

Surface and Volume Properties
Accessible surface: 469.381	Positive charged surface: 314.364	Negative charged surface: 155.017	Volume: 223.625
Hydrophobic surface: 340.244	Hydrophilic surface: 129.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.