MMsINC Database Search


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MMsINC code: MMs00615179

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(CCc1ccccc1)c1ccccc1)N

InChI:

InChI=1/C16H18N2O/c17-16(19)18-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H3,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9349 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.50936	SlogP: 3.12427	Reactive groups: 0

Topological Properties
Globularity: 0.146008	Sterimol/B1: 3.59114	Sterimol/B2: 3.69088	Sterimol/B3: 4.0395
Sterimol/B4: 6.62252	Sterimol/L: 14.0688

Surface and Volume Properties
Accessible surface: 511.84	Positive charged surface: 310.228	Negative charged surface: 201.612	Volume: 265.75
Hydrophobic surface: 402.045	Hydrophilic surface: 109.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.