MMsINC Database Search


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MMsINC code: MMs02387742

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O(C)c1cc2c(CCCC2CC(=O)NN)cc1

InChI:

InChI=1/C13H18N2O2/c1-17-11-6-5-9-3-2-4-10(12(9)8-11)7-13(16)15-14/h5-6,8,10H,2-4,7,14H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5303 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.01302	SlogP: 1.49507	Reactive groups: 0

Topological Properties
Globularity: 0.0467695	Sterimol/B1: 2.50174	Sterimol/B2: 2.92115	Sterimol/B3: 2.98482
Sterimol/B4: 7.499	Sterimol/L: 13.7712

Surface and Volume Properties
Accessible surface: 458.038	Positive charged surface: 342.047	Negative charged surface: 115.991	Volume: 232
Hydrophobic surface: 321.936	Hydrophilic surface: 136.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.