MMsINC Database Search


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MMsINC code: MMs01070214

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C25H26N4O2/c1-5-18-9-11-20(12-10-18)29-24-23(17(3)28-29)22(13-16(2)27-24)25(30)26-15-19-7-6-8-21(14-19)31-4/h6-14H,5,15H2,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.798 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -6.94472	SlogP: 4.80471	Reactive groups: 0

Topological Properties
Globularity: 0.0615018	Sterimol/B1: 4.20428	Sterimol/B2: 5.05961	Sterimol/B3: 5.49889
Sterimol/B4: 5.61174	Sterimol/L: 22.4309

Surface and Volume Properties
Accessible surface: 745.128	Positive charged surface: 489.273	Negative charged surface: 250.209	Volume: 415.375
Hydrophobic surface: 664.343	Hydrophilic surface: 80.785

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.