MMsINC Database Search


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MMsINC code: MMs03070924

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)C1N(CCCC1)Cc1ncccc1C

InChI:

InChI=1/C13H18N2O2/c1-10-5-4-7-14-11(10)9-15-8-3-2-6-12(15)13(16)17/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9176 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -1.06157	SlogP: 2.09552	Reactive groups: 0

Topological Properties
Globularity: 0.188245	Sterimol/B1: 2.14434	Sterimol/B2: 3.29226	Sterimol/B3: 5.16206
Sterimol/B4: 6.11063	Sterimol/L: 12.1693

Surface and Volume Properties
Accessible surface: 440.106	Positive charged surface: 310.43	Negative charged surface: 129.676	Volume: 231.25
Hydrophobic surface: 344.093	Hydrophilic surface: 96.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.