MMsINC Database Search


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MMsINC code: MMs03415277

Type: Neutral
Formula: C₂₅H₁₉N₃

SMILES:

n1c(nc(nc1\C=C\c1ccccc1)\C=C\c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H19N3/c1-4-10-20(11-5-1)16-18-23-26-24(19-17-21-12-6-2-7-13-21)28-25(27-23)22-14-8-3-9-15-22/h1-19H/b18-16+,19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1308 kcal/mol

Physical Properties
Molecular Weight: 361.448 g/mol	logS: -7.29406	SlogP: 5.8794	Reactive groups: 0

Topological Properties
Globularity: 4.65415e-07	Sterimol/B1: 2.10083	Sterimol/B2: 2.10447	Sterimol/B3: 3.26479
Sterimol/B4: 13.0086	Sterimol/L: 17.0624

Surface and Volume Properties
Accessible surface: 692.411	Positive charged surface: 342.072	Negative charged surface: 344.804	Volume: 380
Hydrophobic surface: 652.794	Hydrophilic surface: 39.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.