MMsINC Database Search


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MMsINC code: MMs02673462

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(N(C(C)C)C1CCCCC1)Nc1ccccc1

InChI:

InChI=1/C16H24N2O/c1-13(2)18(15-11-7-4-8-12-15)16(19)17-14-9-5-3-6-10-14/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7335 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.44776	SlogP: 4.2616	Reactive groups: 0

Topological Properties
Globularity: 0.139548	Sterimol/B1: 2.33757	Sterimol/B2: 2.90942	Sterimol/B3: 5.37534
Sterimol/B4: 7.18988	Sterimol/L: 13.5339

Surface and Volume Properties
Accessible surface: 513.975	Positive charged surface: 346.72	Negative charged surface: 167.255	Volume: 279
Hydrophobic surface: 456.519	Hydrophilic surface: 57.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.