MMsINC Database Search


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MMsINC code: MMs00382028

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C16H24N2O2/c1-16(2,3)17-15(19)14-6-4-13(5-7-14)12-18-8-10-20-11-9-18/h4-7H,8-12H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0405 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.67557	SlogP: 2.3135	Reactive groups: 0

Topological Properties
Globularity: 0.0649273	Sterimol/B1: 3.15888	Sterimol/B2: 3.16562	Sterimol/B3: 3.91568
Sterimol/B4: 5.49404	Sterimol/L: 16.5633

Surface and Volume Properties
Accessible surface: 537.881	Positive charged surface: 399.232	Negative charged surface: 138.649	Volume: 286.375
Hydrophobic surface: 440.925	Hydrophilic surface: 96.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00382029
ASINEX-ZINC04851567