MMsINC Database Search


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MMsINC code: MMs00537181

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NN(C(=O)CC(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-14(2)13-17(21)20(16-11-7-4-8-12-16)19-18(22)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9621 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.77294	SlogP: 3.4107	Reactive groups: 0

Topological Properties
Globularity: 0.155718	Sterimol/B1: 2.94478	Sterimol/B2: 3.78771	Sterimol/B3: 4.43398
Sterimol/B4: 9.52276	Sterimol/L: 13.8097

Surface and Volume Properties
Accessible surface: 566.56	Positive charged surface: 328.387	Negative charged surface: 238.173	Volume: 301
Hydrophobic surface: 481.24	Hydrophilic surface: 85.32

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.