MMsINC Database Search


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MMsINC code: MMs02011175

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C(C(=O)N(CCCC)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H22N2O2/c1-5-6-11-18(3)17(21)16(20)15-12(2)19(4)14-10-8-7-9-13(14)15/h7-10H,5-6,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7978 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.29787	SlogP: 3.28712	Reactive groups: 0

Topological Properties
Globularity: 0.0519046	Sterimol/B1: 2.98546	Sterimol/B2: 4.3033	Sterimol/B3: 4.46709
Sterimol/B4: 6.05096	Sterimol/L: 16.1664

Surface and Volume Properties
Accessible surface: 548.642	Positive charged surface: 369.29	Negative charged surface: 174.705	Volume: 298
Hydrophobic surface: 469.762	Hydrophilic surface: 78.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.