MMsINC Database Search


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MMsINC code: MMs00080242

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C17H18N2O/c1-13(2)15-10-8-14(9-11-15)12-18-19-17(20)16-6-4-3-5-7-16/h3-13H,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)=83.3662 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -5.04251	SlogP: 3.5739	Reactive groups: 0

Topological Properties
Globularity: 0.0201248	Sterimol/B1: 2.37417	Sterimol/B2: 3.32038	Sterimol/B3: 4.87506
Sterimol/B4: 5.10165	Sterimol/L: 18.4133

Surface and Volume Properties
Accessible surface: 551.511	Positive charged surface: 325.419	Negative charged surface: 226.092	Volume: 279.125
Hydrophobic surface: 434.524	Hydrophilic surface: 116.987

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

MMs00080243
ASINEX-ZINC00130802