MMsINC Database Search


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MMsINC code: MMs00081602

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1c(cccc1C)C(C)C)c1cccnc1

InChI:

InChI=1/C16H18N2O/c1-11(2)14-8-4-6-12(3)15(14)18-16(19)13-7-5-9-17-10-13/h4-11H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3488 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.44811	SlogP: 3.76572	Reactive groups: 0

Topological Properties
Globularity: 0.12777	Sterimol/B1: 2.40891	Sterimol/B2: 3.15322	Sterimol/B3: 4.01247
Sterimol/B4: 7.90911	Sterimol/L: 13.6825

Surface and Volume Properties
Accessible surface: 494.694	Positive charged surface: 317.697	Negative charged surface: 176.996	Volume: 266.125
Hydrophobic surface: 415.349	Hydrophilic surface: 79.345

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