MMsINC Database Search


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MMsINC code: MMs02850866

Type: Neutral
Formula: C₂₅H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)CC1=NC(N(C1=O)c1cc(ccc1)-c1[nH]c2c(n1)cccc2)=C

InChI:

InChI=1/C25H20N4O2/c1-16-26-23(14-17-10-12-20(31-2)13-11-17)25(30)29(16)19-7-5-6-18(15-19)24-27-21-8-3-4-9-22(21)28-24/h3-13,15H,1,14H2,2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.178 kcal/mol

Physical Properties
Molecular Weight: 408.461 g/mol	logS: -7.65879	SlogP: 4.73997	Reactive groups: 1

Topological Properties
Globularity: 0.041751	Sterimol/B1: 2.097	Sterimol/B2: 5.61094	Sterimol/B3: 6.1031
Sterimol/B4: 6.12593	Sterimol/L: 21.5886

Surface and Volume Properties
Accessible surface: 711.417	Positive charged surface: 435.274	Negative charged surface: 276.143	Volume: 393.5
Hydrophobic surface: 582.595	Hydrophilic surface: 128.822

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02850868
PUBCHEM-ZINC02014047