MMsINC Database Search


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MMsINC code: MMs00699568

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8288 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.10356	SlogP: 4.03772	Reactive groups: 0

Topological Properties
Globularity: 0.0368577	Sterimol/B1: 1.99362	Sterimol/B2: 2.81284	Sterimol/B3: 3.85535
Sterimol/B4: 8.20752	Sterimol/L: 16.5532

Surface and Volume Properties
Accessible surface: 552.133	Positive charged surface: 351.862	Negative charged surface: 200.27	Volume: 270.375
Hydrophobic surface: 469.043	Hydrophilic surface: 83.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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.