MMsINC Database Search


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MMsINC code: MMs02842797

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(CCCCCC)c1ccc(N)cc1

InChI:

InChI=1/C13H19NO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10H,2-6,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5761 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.68068	SlogP: 3.4219	Reactive groups: 0

Topological Properties
Globularity: 0.0155265	Sterimol/B1: 2.37544	Sterimol/B2: 2.37622	Sterimol/B3: 3.80306
Sterimol/B4: 3.99161	Sterimol/L: 17.0872

Surface and Volume Properties
Accessible surface: 469.971	Positive charged surface: 332.393	Negative charged surface: 137.578	Volume: 225.5
Hydrophobic surface: 353.345	Hydrophilic surface: 116.626

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.