MMsINC Database Search


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MMsINC code: MMs00751035

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(NC(=N)c1ccc(cc1)C)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-3-16(14-7-5-4-6-8-14)18(21)22-20-17(19)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3,(H2,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.761 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -5.27214	SlogP: 3.56199	Reactive groups: 0

Topological Properties
Globularity: 0.0402882	Sterimol/B1: 2.20707	Sterimol/B2: 2.78461	Sterimol/B3: 4.24244
Sterimol/B4: 7.4709	Sterimol/L: 17.2392

Surface and Volume Properties
Accessible surface: 574.681	Positive charged surface: 333.779	Negative charged surface: 240.902	Volume: 302.25
Hydrophobic surface: 475.647	Hydrophilic surface: 99.034

Pharmacophoric Properties
Hydrogen bond donors: 2	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.