MMsINC Database Search


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MMsINC code: MMs01495477

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=C(N(CC(=O)Nc1c2c(ccc1)cccc2)C)CC

InChI:

InChI=1/C16H18N2O2/c1-3-16(20)18(2)11-15(19)17-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,3,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9596 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.74056	SlogP: 2.6467	Reactive groups: 0

Topological Properties
Globularity: 0.106773	Sterimol/B1: 2.23758	Sterimol/B2: 3.90268	Sterimol/B3: 5.83445
Sterimol/B4: 5.97861	Sterimol/L: 15.4203

Surface and Volume Properties
Accessible surface: 521.431	Positive charged surface: 335.551	Negative charged surface: 174.96	Volume: 270.75
Hydrophobic surface: 437.734	Hydrophilic surface: 83.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.