MMsINC Database Search


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MMsINC code: MMs02006872

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(C=C1CCNC(=O)C)c(ccc2C)C

InChI:

InChI=1/C15H18N2O2/c1-9-4-5-10(2)14-13(9)8-12(15(19)17-14)6-7-16-11(3)18/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2229 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.92102	SlogP: 2.16514	Reactive groups: 0

Topological Properties
Globularity: 0.045059	Sterimol/B1: 2.15535	Sterimol/B2: 3.21742	Sterimol/B3: 3.76605
Sterimol/B4: 7.56322	Sterimol/L: 15.5116

Surface and Volume Properties
Accessible surface: 509.51	Positive charged surface: 318.262	Negative charged surface: 191.249	Volume: 257.625
Hydrophobic surface: 399.21	Hydrophilic surface: 110.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.