MMsINC Database Search


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MMsINC code: MMs02665079

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NCc1ccncc1)C1CC1c1ccccc1

InChI:

InChI=1/C16H16N2O/c19-16(18-11-12-6-8-17-9-7-12)15-10-14(15)13-4-2-1-3-5-13/h1-9,14-15H,10-11H2,(H,18,19)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1139 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.08389	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.114716	Sterimol/B1: 2.4342	Sterimol/B2: 3.35328	Sterimol/B3: 3.90369
Sterimol/B4: 6.94345	Sterimol/L: 14.6479

Surface and Volume Properties
Accessible surface: 506.341	Positive charged surface: 343.653	Negative charged surface: 162.688	Volume: 257.5
Hydrophobic surface: 438.202	Hydrophilic surface: 68.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.