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MMsINC code: MMs01171007

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C\c1cc(C)c(cc1)C)Cc1ccccc1

InChI:

InChI=1/C17H18N2O/c1-13-8-9-16(10-14(13)2)12-18-19-17(20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1339 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.54746	SlogP: 2.99621	Reactive groups: 0

Topological Properties
Globularity: 0.0316359	Sterimol/B1: 2.46449	Sterimol/B2: 3.61384	Sterimol/B3: 3.62342
Sterimol/B4: 5.52572	Sterimol/L: 17.6365

Surface and Volume Properties
Accessible surface: 554.909	Positive charged surface: 339.383	Negative charged surface: 215.526	Volume: 279.625
Hydrophobic surface: 477.965	Hydrophilic surface: 76.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.