MMsINC Database Search


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MMsINC code: MMs00608785

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1ccccc1C(CC)C)c1cccnc1

InChI:

InChI=1/C16H18N2O/c1-3-12(2)14-8-4-5-9-15(14)18-16(19)13-7-6-10-17-11-13/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8531 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.80286	SlogP: 3.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0773679	Sterimol/B1: 1.969	Sterimol/B2: 2.42121	Sterimol/B3: 4.82212
Sterimol/B4: 8.89345	Sterimol/L: 13.1864

Surface and Volume Properties
Accessible surface: 502.596	Positive charged surface: 325.546	Negative charged surface: 177.05	Volume: 263.625
Hydrophobic surface: 415.311	Hydrophilic surface: 87.285

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.