MMsINC Database Search


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MMsINC code: MMs00549161

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O(CC=C)c1ccccc1\C=N\NC(=O)C(C)C

InChI:

InChI=1/C14H18N2O2/c1-4-9-18-13-8-6-5-7-12(13)10-15-16-14(17)11(2)3/h4-8,10-11H,1,9H2,2-3H3,(H,16,17)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5738 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.72776	SlogP: 2.3575	Reactive groups: 0

Topological Properties
Globularity: 0.0311889	Sterimol/B1: 2.55093	Sterimol/B2: 3.47103	Sterimol/B3: 5.57022
Sterimol/B4: 5.91268	Sterimol/L: 14.6421

Surface and Volume Properties
Accessible surface: 510.922	Positive charged surface: 338.346	Negative charged surface: 172.575	Volume: 256.625
Hydrophobic surface: 360.602	Hydrophilic surface: 150.32

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.