MMsINC Database Search


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MMsINC code: MMs03542290

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OC(=O)C(N)CNCCc1ccccc1

InChI:

InChI=1/C11H16N2O2/c12-10(11(14)15)8-13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8,12H2,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1375 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -0.87405	SlogP: 0.23057	Reactive groups: 0

Topological Properties
Globularity: 0.0727078	Sterimol/B1: 2.32236	Sterimol/B2: 3.40537	Sterimol/B3: 3.84214
Sterimol/B4: 4.11571	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 454.405	Positive charged surface: 296.393	Negative charged surface: 158.012	Volume: 210.5
Hydrophobic surface: 292.425	Hydrophilic surface: 161.98

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.