MMsINC Database Search


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MMsINC code: MMs00611774

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CCC)C)c1ccc(cc1)C

InChI:

InChI=1/C13H19NO/c1-4-5-11(3)14-13(15)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5506 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.37634	SlogP: 2.91342	Reactive groups: 0

Topological Properties
Globularity: 0.0729896	Sterimol/B1: 2.287	Sterimol/B2: 2.78792	Sterimol/B3: 3.88458
Sterimol/B4: 6.76739	Sterimol/L: 14.3124

Surface and Volume Properties
Accessible surface: 465.732	Positive charged surface: 301.97	Negative charged surface: 163.762	Volume: 229.875
Hydrophobic surface: 389.468	Hydrophilic surface: 76.264

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.