MMsINC Database Search


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MMsINC code: MMs00281048

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C13H19NO/c1-4-5-8-14-13(15)12-7-6-10(2)11(3)9-12/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7888 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.52305	SlogP: 2.83334	Reactive groups: 0

Topological Properties
Globularity: 0.0166598	Sterimol/B1: 2.37669	Sterimol/B2: 2.5123	Sterimol/B3: 3.44749
Sterimol/B4: 4.65683	Sterimol/L: 15.8417

Surface and Volume Properties
Accessible surface: 472.965	Positive charged surface: 315.494	Negative charged surface: 157.471	Volume: 227.5
Hydrophobic surface: 406.162	Hydrophilic surface: 66.803

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.