MMsINC Database Search


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MMsINC code: MMs02141974

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(NNc1cc(C)c(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C17H20N2O/c1-4-14-6-8-15(9-7-14)17(20)19-18-16-10-5-12(2)13(3)11-16/h5-11,18H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5689 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.98914	SlogP: 3.62271	Reactive groups: 0

Topological Properties
Globularity: 0.0139527	Sterimol/B1: 2.06203	Sterimol/B2: 3.17519	Sterimol/B3: 3.46555
Sterimol/B4: 5.64537	Sterimol/L: 17.6954

Surface and Volume Properties
Accessible surface: 543.897	Positive charged surface: 319.712	Negative charged surface: 224.186	Volume: 280.75
Hydrophobic surface: 459.669	Hydrophilic surface: 84.228

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.