MMsINC Database Search


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MMsINC code: MMs00084563

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NNc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O/c1-11-7-9-12(10-8-11)14(17)16-15-13-5-3-2-4-6-13/h2-10,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8128 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.52608	SlogP: 2.75192	Reactive groups: 0

Topological Properties
Globularity: 0.00325314	Sterimol/B1: 2.10508	Sterimol/B2: 2.51233	Sterimol/B3: 3.29072
Sterimol/B4: 5.38602	Sterimol/L: 15.7778

Surface and Volume Properties
Accessible surface: 468.967	Positive charged surface: 247.586	Negative charged surface: 221.381	Volume: 231.625
Hydrophobic surface: 407.337	Hydrophilic surface: 61.63

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.