MMsINC Database Search


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MMsINC code: MMs02827758

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3111 kcal/mol

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

Topological Properties
Globularity: 0.239614	Sterimol/B1: 3.12451	Sterimol/B2: 4.17631	Sterimol/B3: 4.32001
Sterimol/B4: 6.50961	Sterimol/L: 11.4946

Surface and Volume Properties
Accessible surface: 440.44	Positive charged surface: 292.923	Negative charged surface: 147.517	Volume: 253.625
Hydrophobic surface: 359.909	Hydrophilic surface: 80.531

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.