MMsINC Database Search


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MMsINC code: MMs02827757

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C1NCC(N1Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16N2O/c19-16-17-11-15(14-9-5-2-6-10-14)18(16)12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0037 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.18298	SlogP: 3.315	Reactive groups: 0

Topological Properties
Globularity: 0.162365	Sterimol/B1: 3.15477	Sterimol/B2: 3.91287	Sterimol/B3: 3.95848
Sterimol/B4: 6.30726	Sterimol/L: 13.6085

Surface and Volume Properties
Accessible surface: 484.09	Positive charged surface: 294.904	Negative charged surface: 189.187	Volume: 256
Hydrophobic surface: 411.501	Hydrophilic surface: 72.589

Pharmacophoric Properties
Hydrogen bond donors: 1	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.