MMsINC Database Search


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MMsINC code: MMs00548030

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(=O)c1cc(N)c(NC(C)c2ccccc2)cc1)CC

InChI:

InChI=1/C17H20N2O2/c1-3-21-17(20)14-9-10-16(15(18)11-14)19-12(2)13-7-5-4-6-8-13/h4-12,19H,3,18H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9776 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.70627	SlogP: 3.7141	Reactive groups: 0

Topological Properties
Globularity: 0.044325	Sterimol/B1: 2.39369	Sterimol/B2: 3.08947	Sterimol/B3: 4.19524
Sterimol/B4: 6.83792	Sterimol/L: 18.1787

Surface and Volume Properties
Accessible surface: 561.561	Positive charged surface: 357.083	Negative charged surface: 204.477	Volume: 290.875
Hydrophobic surface: 426.895	Hydrophilic surface: 134.666

Pharmacophoric Properties
Hydrogen bond donors: 2	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.