MMsINC Database Search


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MMsINC code: MMs01390000

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C(=O)c1c2c(nc(CCC)c1CC)cccc2)CC#N

InChI:

InChI=1/C17H18N2O2/c1-3-7-14-12(4-2)16(17(20)21-11-10-18)13-8-5-6-9-15(13)19-14/h5-6,8-9H,3-4,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3738 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.43859	SlogP: 3.43002	Reactive groups: 0

Topological Properties
Globularity: 0.158894	Sterimol/B1: 3.87532	Sterimol/B2: 4.96475	Sterimol/B3: 5.28618
Sterimol/B4: 6.79912	Sterimol/L: 12.902

Surface and Volume Properties
Accessible surface: 538.531	Positive charged surface: 321.178	Negative charged surface: 212.175	Volume: 284.5
Hydrophobic surface: 361.814	Hydrophilic surface: 176.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.