MMsINC Database Search


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MMsINC code: MMs02264236

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(CC)C)C(=O)NC1(Cc1ccccc1)C

InChI:

InChI=1/C16H22N2O2/c1-4-12(2)11-18-14(19)16(3,17-15(18)20)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,20)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.146 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.43704	SlogP: 2.58567	Reactive groups: 0

Topological Properties
Globularity: 0.0929652	Sterimol/B1: 3.02641	Sterimol/B2: 3.23159	Sterimol/B3: 4.77945
Sterimol/B4: 5.61181	Sterimol/L: 15.983

Surface and Volume Properties
Accessible surface: 512.081	Positive charged surface: 320.547	Negative charged surface: 191.534	Volume: 283.375
Hydrophobic surface: 381.557	Hydrophilic surface: 130.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.