MMsINC Database Search


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MMsINC code: MMs00077708

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C(=O)c1ncccc1)c1cc2c(NC(C=C2C)(C)C)cc1

InChI:

InChI=1/C18H18N2O2/c1-12-11-18(2,3)20-15-8-7-13(10-14(12)15)22-17(21)16-6-4-5-9-19-16/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.327 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.80322	SlogP: 3.9082	Reactive groups: 0

Topological Properties
Globularity: 0.0729415	Sterimol/B1: 2.25054	Sterimol/B2: 2.52792	Sterimol/B3: 4.73157
Sterimol/B4: 7.40744	Sterimol/L: 17.0348

Surface and Volume Properties
Accessible surface: 554.668	Positive charged surface: 357.885	Negative charged surface: 196.783	Volume: 293.25
Hydrophobic surface: 442.548	Hydrophilic surface: 112.12

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.