MMsINC Database Search


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MMsINC code: MMs01070967

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C25H26N4O/c1-16-9-8-10-21(15-16)29-25(28-11-6-7-12-28)22(20(5)27-29)24(30)26-23-18(3)13-17(2)14-19(23)4/h6-15H,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.372 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -5.5633	SlogP: 5.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0557874	Sterimol/B1: 2.71243	Sterimol/B2: 4.29459	Sterimol/B3: 5.18168
Sterimol/B4: 7.26165	Sterimol/L: 18.8896

Surface and Volume Properties
Accessible surface: 671.23	Positive charged surface: 388.274	Negative charged surface: 282.956	Volume: 402.875
Hydrophobic surface: 611.568	Hydrophilic surface: 59.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.