MMsINC Database Search


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MMsINC code: MMs02672361

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)NC(C)C

InChI:

InChI=1/C13H20N2O/c1-9(2)11-5-7-12(8-6-11)15-13(16)14-10(3)4/h5-10H,1-4H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9259 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.58697	SlogP: 3.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0620265	Sterimol/B1: 2.34551	Sterimol/B2: 2.34777	Sterimol/B3: 4.29665
Sterimol/B4: 4.62385	Sterimol/L: 15.7508

Surface and Volume Properties
Accessible surface: 488.68	Positive charged surface: 335.16	Negative charged surface: 153.52	Volume: 240.25
Hydrophobic surface: 347.773	Hydrophilic surface: 140.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.