MMsINC Database Search


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MMsINC code: MMs00781837

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccccc1C(CC)C)N(C)C

InChI:

InChI=1/C13H20N2O/c1-5-10(2)11-8-6-7-9-12(11)14-13(16)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7136 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.02833	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.102015	Sterimol/B1: 2.04349	Sterimol/B2: 2.61669	Sterimol/B3: 4.58272
Sterimol/B4: 8.56088	Sterimol/L: 11.662

Surface and Volume Properties
Accessible surface: 463.247	Positive charged surface: 340.95	Negative charged surface: 122.297	Volume: 239.625
Hydrophobic surface: 393.282	Hydrophilic surface: 69.965

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.