MMsINC Database Search


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MMsINC code: MMs00432725

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccc(cc1)C)N\N=C\c1ccccc1

InChI:

InChI=1/C25H22N4O/c1-18-8-10-20(11-9-18)23-16-24(21-12-14-22(30-2)15-13-21)28-25(27-23)29-26-17-19-6-4-3-5-7-19/h3-17H,1-2H3,(H,27,28,29)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.54 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.82617	SlogP: 5.57362	Reactive groups: 0

Topological Properties
Globularity: 0.00306163	Sterimol/B1: 2.37673	Sterimol/B2: 2.51226	Sterimol/B3: 3.25838
Sterimol/B4: 12.3673	Sterimol/L: 19.7237

Surface and Volume Properties
Accessible surface: 721.133	Positive charged surface: 425.752	Negative charged surface: 284.76	Volume: 397.5
Hydrophobic surface: 625.419	Hydrophilic surface: 95.714

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.