MMsINC Database Search


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MMsINC code: MMs03166708

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(C)c1ccncc1)CCc1ccccc1

InChI:

InChI=1/C16H18N2O/c1-13(15-9-11-17-12-10-15)18-16(19)8-7-14-5-3-2-4-6-14/h2-6,9-13H,7-8H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.072 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.31137	SlogP: 2.98707	Reactive groups: 0

Topological Properties
Globularity: 0.0751026	Sterimol/B1: 2.20781	Sterimol/B2: 3.1146	Sterimol/B3: 3.87993
Sterimol/B4: 6.06242	Sterimol/L: 16.4656

Surface and Volume Properties
Accessible surface: 523.994	Positive charged surface: 347.056	Negative charged surface: 176.938	Volume: 269
Hydrophobic surface: 452.841	Hydrophilic surface: 71.153

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.