MMsINC Database Search


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MMsINC code: MMs03905954

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=CN(C(C)c1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.136 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.64851	SlogP: 1.9313	Reactive groups: 0

Topological Properties
Globularity: 0.2685	Sterimol/B1: 2.13355	Sterimol/B2: 3.25685	Sterimol/B3: 4.48295
Sterimol/B4: 5.77959	Sterimol/L: 10.5984

Surface and Volume Properties
Accessible surface: 364.526	Positive charged surface: 238.762	Negative charged surface: 125.764	Volume: 174.625
Hydrophobic surface: 287.967	Hydrophilic surface: 76.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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.