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MMsINC code: MMs01030224

Type: Neutral
Formula: C₂₆H₂₁N₅O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C26H21N5O/c32-25(29-22-10-8-20(9-11-22)18-21-12-14-27-15-13-21)24-19-28-31(23-6-2-1-3-7-23)26(24)30-16-4-5-17-30/h1-17,19H,18H2,(H,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.182 kcal/mol

Physical Properties
Molecular Weight: 419.488 g/mol	logS: -4.83937	SlogP: 4.90107	Reactive groups: 0

Topological Properties
Globularity: 0.0489035	Sterimol/B1: 4.21788	Sterimol/B2: 4.27405	Sterimol/B3: 4.27554
Sterimol/B4: 5.99265	Sterimol/L: 20.8475

Surface and Volume Properties
Accessible surface: 702.27	Positive charged surface: 439.306	Negative charged surface: 262.964	Volume: 408.75
Hydrophobic surface: 623.935	Hydrophilic surface: 78.335

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

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Ions/Tautomers related molecules: no related molecules available.