MMsINC Database Search


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MMsINC code: MMs02521542

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(NC(Cc1ccccc1)c1ccccc1)N

InChI:

InChI=1/C15H16N2O/c16-15(18)17-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H3,16,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5207 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.30759	SlogP: 2.73417	Reactive groups: 0

Topological Properties
Globularity: 0.139278	Sterimol/B1: 3.39053	Sterimol/B2: 3.43707	Sterimol/B3: 4.04921
Sterimol/B4: 5.95425	Sterimol/L: 14.2395

Surface and Volume Properties
Accessible surface: 481.423	Positive charged surface: 280.09	Negative charged surface: 201.333	Volume: 247.625
Hydrophobic surface: 377.349	Hydrophilic surface: 104.074

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.