MMsINC Database Search


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MMsINC code: MMs00714843

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCC)C(CC)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-3-10-14-13(15)12(4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4989 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.83845	SlogP: 2.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0931225	Sterimol/B1: 3.03635	Sterimol/B2: 3.52627	Sterimol/B3: 3.73491
Sterimol/B4: 5.7521	Sterimol/L: 14.4708

Surface and Volume Properties
Accessible surface: 460.332	Positive charged surface: 314.548	Negative charged surface: 145.785	Volume: 227.5
Hydrophobic surface: 382.635	Hydrophilic surface: 77.697

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