MMsINC Database Search


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MMsINC code: MMs00716354

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCCNC(=O)CCc1ccccc1)C

InChI:

InChI=1/C13H19NO2/c1-16-11-5-10-14-13(15)9-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1853 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.81881	SlogP: 1.77187	Reactive groups: 0

Topological Properties
Globularity: 0.0360305	Sterimol/B1: 2.42695	Sterimol/B2: 3.61876	Sterimol/B3: 3.62149
Sterimol/B4: 4.0203	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 499.577	Positive charged surface: 374.607	Negative charged surface: 124.97	Volume: 240.125
Hydrophobic surface: 441.589	Hydrophilic surface: 57.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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.