MMsINC Database Search


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MMsINC code: MMs03429227

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1)CC=1C(CC)=C(NC(=O)C=1N(C)C)C

InChI:

InChI=1/C18H24N2O2/c1-6-15-12(2)19-18(21)17(20(3)4)16(15)11-13-8-7-9-14(10-13)22-5/h7-10H,6,11H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.569 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.38145	SlogP: 2.86717	Reactive groups: 0

Topological Properties
Globularity: 0.191903	Sterimol/B1: 2.24523	Sterimol/B2: 3.58114	Sterimol/B3: 5.60297
Sterimol/B4: 6.79106	Sterimol/L: 14.3131

Surface and Volume Properties
Accessible surface: 529.343	Positive charged surface: 384.736	Negative charged surface: 144.607	Volume: 310
Hydrophobic surface: 439.622	Hydrophilic surface: 89.721

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.