MMsINC Database Search


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MMsINC code: MMs00755478

Type: Tautomer
Formula: C₁₇H₂₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\NCCC=1CCCCC=1

InChI:

InChI=1/C17H20N2O/c20-17-15(14-8-4-5-9-16(14)19-17)12-18-11-10-13-6-2-1-3-7-13/h4-6,8-9,12,18H,1-3,7,10-11H2,(H,19,20)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5675 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.72582	SlogP: 3.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0438141	Sterimol/B1: 2.50837	Sterimol/B2: 3.29225	Sterimol/B3: 3.64254
Sterimol/B4: 7.58535	Sterimol/L: 16.7037

Surface and Volume Properties
Accessible surface: 533.793	Positive charged surface: 350.983	Negative charged surface: 182.81	Volume: 277.5
Hydrophobic surface: 433.529	Hydrophilic surface: 100.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00755477
CHEMBRIDGE-ZINC03877172