MMsINC Database Search


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MMsINC code: MMs01791402

Type: Neutral
Formula: C₂₅H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C25H20N4O2/c1-31-18-8-4-7-17(12-18)23-24-20(19-9-2-3-10-21(19)28-24)13-22(29-23)25(30)27-15-16-6-5-11-26-14-16/h2-14,28H,15H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.575 kcal/mol

Physical Properties
Molecular Weight: 408.461 g/mol	logS: -5.51769	SlogP: 4.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0393926	Sterimol/B1: 2.02054	Sterimol/B2: 2.6996	Sterimol/B3: 4.52488
Sterimol/B4: 11.3189	Sterimol/L: 18.6486

Surface and Volume Properties
Accessible surface: 699.912	Positive charged surface: 439.439	Negative charged surface: 245.221	Volume: 392
Hydrophobic surface: 602.325	Hydrophilic surface: 97.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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.