MMsINC Database Search


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MMsINC code: MMs00264041

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)CCNC(=O)C(CC)C

InChI:

InChI=1/C16H22N2O2/c1-4-11(2)16(19)17-8-7-12-10-18-15-9-13(20-3)5-6-14(12)15/h5-6,9-11,18H,4,7-8H2,1-3H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3589 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.85888	SlogP: 2.88127	Reactive groups: 0

Topological Properties
Globularity: 0.0437792	Sterimol/B1: 2.8166	Sterimol/B2: 3.86348	Sterimol/B3: 4.01689
Sterimol/B4: 6.04645	Sterimol/L: 17.5391

Surface and Volume Properties
Accessible surface: 558.724	Positive charged surface: 395.218	Negative charged surface: 158.956	Volume: 285.75
Hydrophobic surface: 420.315	Hydrophilic surface: 138.409

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.