MMsINC Database Search


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MMsINC code: MMs00561907

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCNC(=O)c1cccnc1)c1cc(ccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9772 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.78242	SlogP: 3.32222	Reactive groups: 0

Topological Properties
Globularity: 0.11252	Sterimol/B1: 2.26612	Sterimol/B2: 2.71085	Sterimol/B3: 5.21744
Sterimol/B4: 7.8689	Sterimol/L: 16.0034

Surface and Volume Properties
Accessible surface: 585.633	Positive charged surface: 402.924	Negative charged surface: 182.708	Volume: 310.125
Hydrophobic surface: 490.904	Hydrophilic surface: 94.729

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.