MMsINC Database Search


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MMsINC code: MMs01427856

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(NC(C)(C)C)c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6693 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.44005	SlogP: 2.2809	Reactive groups: 0

Topological Properties
Globularity: 0.0458723	Sterimol/B1: 2.3751	Sterimol/B2: 3.40056	Sterimol/B3: 4.32181
Sterimol/B4: 4.87413	Sterimol/L: 14.47

Surface and Volume Properties
Accessible surface: 465.24	Positive charged surface: 337.32	Negative charged surface: 127.92	Volume: 241.75
Hydrophobic surface: 388.172	Hydrophilic surface: 77.068

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.