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MMsINC code: MMs02875568

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1ccccc1CCN

InChI:

InChI=1/C16H16N2O2/c17-10-9-14-3-1-2-4-16(14)15-7-5-13(6-8-15)11-20-18-12-19/h1-8H,9-11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.565 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.54478	SlogP: 2.88857	Reactive groups: 1

Topological Properties
Globularity: 0.0847883	Sterimol/B1: 3.27023	Sterimol/B2: 3.42719	Sterimol/B3: 3.85981
Sterimol/B4: 7.34516	Sterimol/L: 16.2932

Surface and Volume Properties
Accessible surface: 527.186	Positive charged surface: 331.176	Negative charged surface: 193.485	Volume: 269.125
Hydrophobic surface: 335.676	Hydrophilic surface: 191.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02875569
PUBCHEM-ZINC02136666