MMsINC Database Search


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MMsINC code: MMs02614236

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCC=C)c1)-c1ccccc1

InChI:

InChI=1/C25H22N4O/c1-3-13-27-24-15-23(28-25(29-24)19-7-5-4-6-8-19)21-14-20(16-26-17-21)18-9-11-22(30-2)12-10-18/h3-12,14-17H,1,13H2,2H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.31 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.19115	SlogP: 5.4791	Reactive groups: 0

Topological Properties
Globularity: 0.00704002	Sterimol/B1: 2.69488	Sterimol/B2: 2.80407	Sterimol/B3: 6.51661
Sterimol/B4: 7.45798	Sterimol/L: 20.3731

Surface and Volume Properties
Accessible surface: 720.615	Positive charged surface: 430.766	Negative charged surface: 265.685	Volume: 396.25
Hydrophobic surface: 577.882	Hydrophilic surface: 142.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.