MMsINC Database Search


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MMsINC code: MMs01661244

Type: Neutral
Formula: C₂₆H₂₃N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc2c(n1Cc1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C26H23N5O/c1-18-12-14-21(15-13-18)25(32)28-24-16-19(2)29-31(24)26-27-22-10-6-7-11-23(22)30(26)17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.696 kcal/mol

Physical Properties
Molecular Weight: 421.504 g/mol	logS: -7.2907	SlogP: 5.40584	Reactive groups: 0

Topological Properties
Globularity: 0.0721153	Sterimol/B1: 4.10674	Sterimol/B2: 4.13274	Sterimol/B3: 6.08757
Sterimol/B4: 7.97987	Sterimol/L: 17.7955

Surface and Volume Properties
Accessible surface: 708.852	Positive charged surface: 389.07	Negative charged surface: 319.782	Volume: 415
Hydrophobic surface: 651.987	Hydrophilic surface: 56.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.