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MMsINC code: MMs03151388

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(N\N=C(/c1cc(ccc1)C)\c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C23H19N3O/c1-16-8-7-12-19(14-16)22(17-9-3-2-4-10-17)25-26-23(27)21-15-18-11-5-6-13-20(18)24-21/h2-15,24H,1H3,(H,26,27)/b25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.332 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.52159	SlogP: 4.65872	Reactive groups: 0

Topological Properties
Globularity: 0.0203572	Sterimol/B1: 2.18709	Sterimol/B2: 2.59102	Sterimol/B3: 3.52434
Sterimol/B4: 9.82445	Sterimol/L: 18.3542

Surface and Volume Properties
Accessible surface: 639.351	Positive charged surface: 338.335	Negative charged surface: 295.732	Volume: 353.5
Hydrophobic surface: 568.908	Hydrophilic surface: 70.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.