MMsINC Database Search


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MMsINC code: MMs03257731

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCCC)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N2O/c1-2-3-12-20-16-11-7-4-8-13(16)17-18-14-9-5-6-10-15(14)19-17/h4-11H,2-3,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.324 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -5.58482	SlogP: 4.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0146555	Sterimol/B1: 2.37882	Sterimol/B2: 2.38062	Sterimol/B3: 3.01907
Sterimol/B4: 9.5387	Sterimol/L: 14.8375

Surface and Volume Properties
Accessible surface: 530.171	Positive charged surface: 346.134	Negative charged surface: 184.037	Volume: 276.5
Hydrophobic surface: 477.941	Hydrophilic surface: 52.23

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