MMsINC Database Search


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MMsINC code: MMs03009852

Type: Neutral
Formula: C₂₆H₁₈N₄

SMILES:

n1c2c(cc(cc2)\C=N\c2cc(\N=C\c3cc4c(nccc4)cc3)ccc2)ccc1

InChI:

InChI=1/C26H18N4/c1-6-23(29-17-19-8-10-25-21(14-19)4-2-12-27-25)16-24(7-1)30-18-20-9-11-26-22(15-20)5-3-13-28-26/h1-18H/b29-17+,30-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.561 kcal/mol

Physical Properties
Molecular Weight: 386.458 g/mol	logS: -6.41144	SlogP: 6.2842	Reactive groups: 0

Topological Properties
Globularity: 0.0192349	Sterimol/B1: 2.56518	Sterimol/B2: 3.42191	Sterimol/B3: 3.42803
Sterimol/B4: 7.23681	Sterimol/L: 23.6273

Surface and Volume Properties
Accessible surface: 702.92	Positive charged surface: 427.432	Negative charged surface: 265.529	Volume: 384
Hydrophobic surface: 627.895	Hydrophilic surface: 75.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.