MMsINC Database Search


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MMsINC code: MMs00022245

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)c1ccc(NCCCC)cc1)CC

InChI:

InChI=1/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3687 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.93448	SlogP: 3.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0138864	Sterimol/B1: 2.37539	Sterimol/B2: 2.37572	Sterimol/B3: 2.97333
Sterimol/B4: 5.42247	Sterimol/L: 17.4587

Surface and Volume Properties
Accessible surface: 504.549	Positive charged surface: 357.171	Negative charged surface: 147.378	Volume: 237.25
Hydrophobic surface: 401.726	Hydrophilic surface: 102.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.