MMsINC Database Search


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MMsINC code: MMs00264058

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C14H14N2O2/c1-2-16-8-11(9-5-3-4-6-12(9)16)10-7-13(17)15-14(10)18/h3-6,8,10H,2,7H2,1H3,(H,15,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0935 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.39623	SlogP: 2.0577	Reactive groups: 0

Topological Properties
Globularity: 0.119186	Sterimol/B1: 2.38683	Sterimol/B2: 3.56309	Sterimol/B3: 3.93636
Sterimol/B4: 8.30545	Sterimol/L: 12.281

Surface and Volume Properties
Accessible surface: 456.458	Positive charged surface: 264.807	Negative charged surface: 187.1	Volume: 232.375
Hydrophobic surface: 301.696	Hydrophilic surface: 154.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.