MMsINC Database Search


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MMsINC code: MMs01679796

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OCCCNCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C13H20N2O2/c1-10-4-5-12(11(2)8-10)15-13(17)9-14-6-3-7-16/h4-5,8,14,16H,3,6-7,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7988 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.98753	SlogP: 1.21394	Reactive groups: 0

Topological Properties
Globularity: 0.0221685	Sterimol/B1: 2.52483	Sterimol/B2: 2.7675	Sterimol/B3: 3.23008
Sterimol/B4: 5.97707	Sterimol/L: 17.8672

Surface and Volume Properties
Accessible surface: 521.61	Positive charged surface: 371.832	Negative charged surface: 149.778	Volume: 246.25
Hydrophobic surface: 412.972	Hydrophilic surface: 108.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.