MMsINC Database Search


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MMsINC code: MMs00602506

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)N(C(C)C)C(C)C

InChI:

InChI=1/C13H20N2O/c1-10(2)15(11(3)4)13(16)14-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.779 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.63104	SlogP: 3.3373	Reactive groups: 0

Topological Properties
Globularity: 0.136608	Sterimol/B1: 2.36894	Sterimol/B2: 3.43864	Sterimol/B3: 5.22314
Sterimol/B4: 5.42541	Sterimol/L: 13.0114

Surface and Volume Properties
Accessible surface: 453.307	Positive charged surface: 278.689	Negative charged surface: 174.618	Volume: 237.375
Hydrophobic surface: 360.023	Hydrophilic surface: 93.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.