MMsINC Database Search


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MMsINC code: MMs02569819

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(CCCNCC(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C14H22N2O2/c1-3-12-5-7-13(8-6-12)16-14(17)11-15-9-4-10-18-2/h5-8,15H,3-4,9-11H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7436 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.68746	SlogP: 1.81357	Reactive groups: 0

Topological Properties
Globularity: 0.0172737	Sterimol/B1: 2.22175	Sterimol/B2: 2.86185	Sterimol/B3: 3.54731
Sterimol/B4: 4.93727	Sterimol/L: 20.1701

Surface and Volume Properties
Accessible surface: 557.287	Positive charged surface: 429.576	Negative charged surface: 127.711	Volume: 267.125
Hydrophobic surface: 462.657	Hydrophilic surface: 94.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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.