MMsINC Database Search


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MMsINC code: MMs03478715

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ncccc1)C(Cc1ccccc1)C

InChI:

InChI=1/C16H18N2O/c1-13(11-14-7-3-2-4-8-14)16(19)18-12-15-9-5-6-10-17-15/h2-10,13H,11-12H2,1H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8422 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.33885	SlogP: 2.84297	Reactive groups: 0

Topological Properties
Globularity: 0.0755373	Sterimol/B1: 2.32046	Sterimol/B2: 2.9306	Sterimol/B3: 4.55188
Sterimol/B4: 5.02776	Sterimol/L: 16.563

Surface and Volume Properties
Accessible surface: 522.15	Positive charged surface: 330.256	Negative charged surface: 191.894	Volume: 266
Hydrophobic surface: 450.85	Hydrophilic surface: 71.3

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.