MMsINC Database Search


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MMsINC code: MMs00695074

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(CCNC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C11H16N2O2/c1-9-3-5-10(6-4-9)13-11(14)12-7-8-15-2/h3-6H,7-8H2,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7153 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -2.04475	SlogP: 1.76292	Reactive groups: 0

Topological Properties
Globularity: 0.0345132	Sterimol/B1: 3.11799	Sterimol/B2: 3.32298	Sterimol/B3: 3.50136
Sterimol/B4: 4.35986	Sterimol/L: 15.9625

Surface and Volume Properties
Accessible surface: 466.929	Positive charged surface: 348.805	Negative charged surface: 118.124	Volume: 212.5
Hydrophobic surface: 396.468	Hydrophilic surface: 70.461

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.