MMsINC Database Search


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MMsINC code: MMs03883345

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O(CCCC)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3123 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.66916	SlogP: 3.895	Reactive groups: 0

Topological Properties
Globularity: 0.00969401	Sterimol/B1: 2.37582	Sterimol/B2: 2.37613	Sterimol/B3: 3.63816
Sterimol/B4: 5.21667	Sterimol/L: 17.6134

Surface and Volume Properties
Accessible surface: 493.004	Positive charged surface: 332.926	Negative charged surface: 148.985	Volume: 244.625
Hydrophobic surface: 426.726	Hydrophilic surface: 66.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.