MMsINC Database Search


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MMsINC code: MMs00759518

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ncccc1)C(CC)c1ccccc1

InChI:

InChI=1/C15H16N2O/c1-2-13(12-8-4-3-5-9-12)15(18)17-14-10-6-7-11-16-14/h3-11,13H,2H2,1H3,(H,16,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0899 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.18645	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0814669	Sterimol/B1: 2.25691	Sterimol/B2: 3.00216	Sterimol/B3: 4.14419
Sterimol/B4: 7.02944	Sterimol/L: 13.9579

Surface and Volume Properties
Accessible surface: 486.401	Positive charged surface: 312.203	Negative charged surface: 174.198	Volume: 247.375
Hydrophobic surface: 418.871	Hydrophilic surface: 67.53

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.