MMsINC Database Search


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MMsINC code: MMs01124109

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C\c1ccc(cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O/c1-12-4-7-15(8-5-12)17(20)19-18-11-16-9-6-13(2)10-14(16)3/h4-11H,1-3H3,(H,19,20)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2299 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.95991	SlogP: 3.37576	Reactive groups: 0

Topological Properties
Globularity: 0.0056826	Sterimol/B1: 2.37333	Sterimol/B2: 2.51558	Sterimol/B3: 3.81142
Sterimol/B4: 4.55862	Sterimol/L: 18.4268

Surface and Volume Properties
Accessible surface: 538.51	Positive charged surface: 326.496	Negative charged surface: 212.014	Volume: 278.25
Hydrophobic surface: 473.177	Hydrophilic surface: 65.333

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.