MMsINC Database Search


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MMsINC code: MMs01849594

Type: Neutral
Formula: C₂₅H₂₂N₄O₂

SMILES:

O(c1cc(ccc1)C(=O)N1CCCCC1)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C25H22N4O2/c30-25(29-15-6-1-7-16-29)18-9-8-10-19(17-18)31-24-20-11-2-3-12-21(20)27-23(28-24)22-13-4-5-14-26-22/h2-5,8-14,17H,1,6-7,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.102 kcal/mol

Physical Properties
Molecular Weight: 410.477 g/mol	logS: -6.419	SlogP: 5.1102	Reactive groups: 0

Topological Properties
Globularity: 0.198875	Sterimol/B1: 2.53907	Sterimol/B2: 4.97611	Sterimol/B3: 5.06995
Sterimol/B4: 11.4673	Sterimol/L: 15.4297

Surface and Volume Properties
Accessible surface: 684.523	Positive charged surface: 442.398	Negative charged surface: 236.996	Volume: 393.5
Hydrophobic surface: 606.136	Hydrophilic surface: 78.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.