MMsINC Database Search


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MMsINC code: MMs01745824

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

o1c2c(nc1-c1cc(C)c(N)cc1)cc(cc2)CC

InChI:

InChI=1/C16H16N2O/c1-3-11-4-7-15-14(9-11)18-16(19-15)12-5-6-13(17)10(2)8-12/h4-9H,3,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9706 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -5.57104	SlogP: 3.94779	Reactive groups: 0

Topological Properties
Globularity: 0.0164695	Sterimol/B1: 2.05022	Sterimol/B2: 3.45517	Sterimol/B3: 3.70733
Sterimol/B4: 5.13604	Sterimol/L: 16.4699

Surface and Volume Properties
Accessible surface: 504.615	Positive charged surface: 321.359	Negative charged surface: 183.256	Volume: 256.5
Hydrophobic surface: 390.435	Hydrophilic surface: 114.18

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.