MMsINC Database Search


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MMsINC code: MMs02918563

Type: Neutral
Formula: C₂₅H₂₅N₅O

SMILES:

O=C(N\N=C\c1cn(nc1C)CC)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H25N5O/c1-5-30-15-20(18(4)29-30)14-26-28-25(31)22-13-24(19-11-10-16(2)17(3)12-19)27-23-9-7-6-8-21(22)23/h6-15H,5H2,1-4H3,(H,28,31)/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.962 kcal/mol

Physical Properties
Molecular Weight: 411.509 g/mol	logS: -6.44036	SlogP: 5.07376	Reactive groups: 0

Topological Properties
Globularity: 0.00834127	Sterimol/B1: 2.39796	Sterimol/B2: 3.61007	Sterimol/B3: 4.71186
Sterimol/B4: 9.69427	Sterimol/L: 20.6762

Surface and Volume Properties
Accessible surface: 740.862	Positive charged surface: 454.032	Negative charged surface: 275.902	Volume: 412.125
Hydrophobic surface: 609.998	Hydrophilic surface: 130.864

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.