MMsINC Database Search


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MMsINC code: MMs01008968

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(CC)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H18N2O/c1-2-16(20)17-18-14-10-6-7-11-15(14)19(17)12-13-8-4-3-5-9-13/h3-11,16,20H,2,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8369 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.59831	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.138339	Sterimol/B1: 2.71644	Sterimol/B2: 3.21249	Sterimol/B3: 4.10464
Sterimol/B4: 8.07226	Sterimol/L: 12.5687

Surface and Volume Properties
Accessible surface: 483.941	Positive charged surface: 286.605	Negative charged surface: 197.335	Volume: 274.375
Hydrophobic surface: 395.346	Hydrophilic surface: 88.595

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.