MMsINC Database Search


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MMsINC code: MMs00622035

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)CCC

InChI:

InChI=1/C16H18N2O/c1-2-6-16(19)18-15-11-9-14(10-12-15)17-13-7-4-3-5-8-13/h3-5,7-12,17H,2,6H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1188 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.93164	SlogP: 4.1688	Reactive groups: 0

Topological Properties
Globularity: 0.0385878	Sterimol/B1: 3.03471	Sterimol/B2: 3.06836	Sterimol/B3: 3.66069
Sterimol/B4: 6.09076	Sterimol/L: 16.8789

Surface and Volume Properties
Accessible surface: 523.188	Positive charged surface: 337.611	Negative charged surface: 185.577	Volume: 264.875
Hydrophobic surface: 439.519	Hydrophilic surface: 83.669

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

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Ions/Tautomers related molecules: no related molecules available.