MMsINC Database Search


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MMsINC code: MMs00630759

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(CC)C)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9776 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.33504	SlogP: 2.83174	Reactive groups: 0

Topological Properties
Globularity: 0.109687	Sterimol/B1: 2.24765	Sterimol/B2: 3.39903	Sterimol/B3: 5.24006
Sterimol/B4: 6.39416	Sterimol/L: 12.3896

Surface and Volume Properties
Accessible surface: 453.365	Positive charged surface: 299.048	Negative charged surface: 154.316	Volume: 228.875
Hydrophobic surface: 389.57	Hydrophilic surface: 63.795

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.