MMsINC Database Search


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MMsINC code: MMs02672716

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(N(CC)c1ccccc1C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1451 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.37956	SlogP: 3.00392	Reactive groups: 0

Topological Properties
Globularity: 0.443018	Sterimol/B1: 2.44782	Sterimol/B2: 3.39573	Sterimol/B3: 4.71344
Sterimol/B4: 7.68584	Sterimol/L: 10.6894

Surface and Volume Properties
Accessible surface: 419.805	Positive charged surface: 273.427	Negative charged surface: 146.378	Volume: 227.75
Hydrophobic surface: 343.271	Hydrophilic surface: 76.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.