MMsINC Database Search


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MMsINC code: MMs00979780

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O=C(C)c1c(CC)c([nH]c1C)C(=O)NC(CC)C

InChI:

InChI=1/C14H22N2O2/c1-6-8(3)15-14(18)13-11(7-2)12(10(5)17)9(4)16-13/h8,16H,6-7H2,1-5H3,(H,15,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8116 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.28469	SlogP: 2.61639	Reactive groups: 0

Topological Properties
Globularity: 0.128278	Sterimol/B1: 2.24006	Sterimol/B2: 2.56573	Sterimol/B3: 5.31057
Sterimol/B4: 7.80878	Sterimol/L: 14.0977

Surface and Volume Properties
Accessible surface: 513.022	Positive charged surface: 345.633	Negative charged surface: 167.389	Volume: 266.375
Hydrophobic surface: 373.868	Hydrophilic surface: 139.154

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