MMsINC Database Search


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MMsINC code: MMs02696616

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NNc1ccccc1)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2317 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -4	SlogP: 3.06034	Reactive groups: 0

Topological Properties
Globularity: 0.00620276	Sterimol/B1: 1.969	Sterimol/B2: 2.51226	Sterimol/B3: 2.51536
Sterimol/B4: 7.23015	Sterimol/L: 15.6487

Surface and Volume Properties
Accessible surface: 497.264	Positive charged surface: 275.847	Negative charged surface: 221.417	Volume: 247.875
Hydrophobic surface: 435.248	Hydrophilic surface: 62.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.