MMsINC Database Search


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MMsINC code: MMs03462698

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

o1c(ccc1-c1ccc(cc1)/C(=N\C(C)C)/N)-c1ccc(cc1)/C(=N/C(C)C)/N

InChI:

InChI=1/C24H28N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16H,1-4H3,(H2,25,27)(H2,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3243 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -7.77651	SlogP: 4.841	Reactive groups: 0

Topological Properties
Globularity: 0.0138592	Sterimol/B1: 2.47476	Sterimol/B2: 4.22026	Sterimol/B3: 4.5858
Sterimol/B4: 4.81001	Sterimol/L: 24.3509

Surface and Volume Properties
Accessible surface: 741.313	Positive charged surface: 473.02	Negative charged surface: 268.294	Volume: 405
Hydrophobic surface: 557.105	Hydrophilic surface: 184.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.