MMsINC Database Search


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MMsINC code: MMs03501863

Type: Neutral
Formula: C₂₃H₂₄N₆O

SMILES:

O=C(N\N=C\c1c(n(nc1C)-c1ccccc1)C)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C23H24N6O/c1-5-28-17(4)25-21-13-18(11-12-22(21)28)23(30)26-24-14-20-15(2)27-29(16(20)3)19-9-7-6-8-10-19/h6-14H,5H2,1-4H3,(H,26,30)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.705 kcal/mol

Physical Properties
Molecular Weight: 400.486 g/mol	logS: -4.95205	SlogP: 4.19746	Reactive groups: 0

Topological Properties
Globularity: 0.0106622	Sterimol/B1: 2.10611	Sterimol/B2: 2.40346	Sterimol/B3: 3.51746
Sterimol/B4: 7.25766	Sterimol/L: 22.8485

Surface and Volume Properties
Accessible surface: 709.504	Positive charged surface: 428.991	Negative charged surface: 280.512	Volume: 396.75
Hydrophobic surface: 578.817	Hydrophilic surface: 130.687

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.