MMsINC Database Search


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MMsINC code: MMs00060367

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ccncc1)C(CC)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-2-15(14-6-4-3-5-7-14)16(19)18-12-13-8-10-17-11-9-13/h3-11,15H,2,12H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5242 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.81923	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.107177	Sterimol/B1: 2.41198	Sterimol/B2: 3.39416	Sterimol/B3: 4.2063
Sterimol/B4: 6.40463	Sterimol/L: 15.4584

Surface and Volume Properties
Accessible surface: 516.285	Positive charged surface: 352.675	Negative charged surface: 163.61	Volume: 266
Hydrophobic surface: 439.705	Hydrophilic surface: 76.58

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.