MMsINC Database Search


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MMsINC code: MMs01179874

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O=C(N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H24N6O/c1-16-20(17(2)28(3)27-16)15-29(23(30)21-11-7-8-12-24-21)14-19-13-25-22(26-19)18-9-5-4-6-10-18/h4-13H,14-15H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.834 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -4.25523	SlogP: 4.55664	Reactive groups: 0

Topological Properties
Globularity: 0.133433	Sterimol/B1: 3.81771	Sterimol/B2: 5.00441	Sterimol/B3: 6.42394
Sterimol/B4: 6.98136	Sterimol/L: 15.7212

Surface and Volume Properties
Accessible surface: 665.98	Positive charged surface: 429.642	Negative charged surface: 236.339	Volume: 391.875
Hydrophobic surface: 565.698	Hydrophilic surface: 100.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.