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MMsINC code: MMs02850868

Type: Tautomer
Formula: C₂₅H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)\C=C/1\N=C(N(C\1=O)c1cc(ccc1)-c1[nH]c2c(n1)ccc
c2)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/h3-15H,1-2H3,(H,27,28)/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.702 kcal/mol

Physical Properties
Molecular Weight: 408.461 g/mol	logS: -7.61427	SlogP: 5.0446	Reactive groups: 0

Topological Properties
Globularity: 0.0348249	Sterimol/B1: 2.1442	Sterimol/B2: 5.85301	Sterimol/B3: 5.92461
Sterimol/B4: 6.00127	Sterimol/L: 22.0845

Surface and Volume Properties
Accessible surface: 701.69	Positive charged surface: 420.725	Negative charged surface: 280.965	Volume: 394.75
Hydrophobic surface: 609.81	Hydrophilic surface: 91.88

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: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs02850866
PUBCHEM-ZINC02014047