MMsINC Database Search


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MMsINC code: MMs00282714

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(=O)NCc1cccnc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C18H22N2O2/c1-13(2)16-7-6-14(3)9-17(16)22-12-18(21)20-11-15-5-4-8-19-10-15/h4-10,13H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7017 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.78242	SlogP: 3.47502	Reactive groups: 0

Topological Properties
Globularity: 0.0509494	Sterimol/B1: 1.969	Sterimol/B2: 3.69076	Sterimol/B3: 3.71256
Sterimol/B4: 8.80752	Sterimol/L: 16.8497

Surface and Volume Properties
Accessible surface: 599.449	Positive charged surface: 414.487	Negative charged surface: 184.962	Volume: 309.625
Hydrophobic surface: 486.155	Hydrophilic surface: 113.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.