MMsINC Database Search


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MMsINC code: MMs02840550

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O(C(/C(=N\Cc1ccccc1)/N)c1ccccc1)CC

InChI:

InChI=1/C17H20N2O/c1-2-20-16(15-11-7-4-8-12-15)17(18)19-13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3,(H2,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9413 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.96952	SlogP: 3.6835	Reactive groups: 0

Topological Properties
Globularity: 0.131808	Sterimol/B1: 2.36227	Sterimol/B2: 3.00085	Sterimol/B3: 4.31348
Sterimol/B4: 8.73643	Sterimol/L: 14.1695

Surface and Volume Properties
Accessible surface: 550.471	Positive charged surface: 356.44	Negative charged surface: 194.032	Volume: 284.5
Hydrophobic surface: 467.363	Hydrophilic surface: 83.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.