MMsINC Database Search


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MMsINC code: MMs00177123

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)CC)C(C)C

InChI:

InChI=1/C16H22N2O2/c1-4-12-5-7-14(8-6-12)17-16(20)13-9-15(19)18(10-13)11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,17,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8327 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.08435	SlogP: 2.44437	Reactive groups: 0

Topological Properties
Globularity: 0.052585	Sterimol/B1: 2.59829	Sterimol/B2: 3.3671	Sterimol/B3: 4.56258
Sterimol/B4: 5.58779	Sterimol/L: 16.4832

Surface and Volume Properties
Accessible surface: 537.351	Positive charged surface: 364.185	Negative charged surface: 173.166	Volume: 283
Hydrophobic surface: 415.506	Hydrophilic surface: 121.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.