MMsINC Database Search


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MMsINC code: MMs02204484

Type: Neutral
Formula: C₂₆H₁₂N₄O₂

SMILES:

O=C1n2c(nc3c2cccc3)-c2c3c1ccc1-c4n(c5c(n4)cccc5)C(=O)c(c13)c
c2

InChI:

InChI=1/C26H12N4O2/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.361 kcal/mol

Physical Properties
Molecular Weight: 412.408 g/mol	logS: -10.2809	SlogP: 4.877	Reactive groups: 0

Topological Properties
Globularity: 3.06245e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10021	Sterimol/B3: 4.45137
Sterimol/B4: 5.4871	Sterimol/L: 20.0785

Surface and Volume Properties
Accessible surface: 615.901	Positive charged surface: 305.703	Negative charged surface: 300.125	Volume: 366.375
Hydrophobic surface: 506.395	Hydrophilic surface: 109.506

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.