MMsINC Database Search


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MMsINC code: MMs00629338

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1ccncc1)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H20N2O/c1-18(2,3)15-7-4-14(5-8-15)6-9-17(21)20-16-10-12-19-13-11-16/h4-13H,1-3H3,(H,19,20,21)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1703 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.62213	SlogP: 4.031	Reactive groups: 0

Topological Properties
Globularity: 0.0266962	Sterimol/B1: 2.44054	Sterimol/B2: 3.50506	Sterimol/B3: 4.43968
Sterimol/B4: 4.70082	Sterimol/L: 17.975

Surface and Volume Properties
Accessible surface: 552.938	Positive charged surface: 356.69	Negative charged surface: 196.247	Volume: 294.5
Hydrophobic surface: 440.06	Hydrophilic surface: 112.878

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.