MMsINC Database Search


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MMsINC code: MMs01072172

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NCCC(C)C)c1ccccc1C

InChI:

InChI=1/C13H19NO/c1-10(2)8-9-14-13(15)12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7949 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.56435	SlogP: 2.77092	Reactive groups: 0

Topological Properties
Globularity: 0.0324793	Sterimol/B1: 1.969	Sterimol/B2: 2.60379	Sterimol/B3: 3.43199
Sterimol/B4: 6.82094	Sterimol/L: 14.6872

Surface and Volume Properties
Accessible surface: 460.572	Positive charged surface: 306.109	Negative charged surface: 154.463	Volume: 227.75
Hydrophobic surface: 387.334	Hydrophilic surface: 73.238

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.