MMsINC Database Search


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MMsINC code: MMs01249448

Type: Neutral
Formula: C₂₆H₂₃N₅O

SMILES:

O=C(NCCc1ccccc1)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C26H23N5O/c27-24-22(26(32)28-16-15-18-9-3-1-4-10-18)23-25(30-21-14-8-7-13-20(21)29-23)31(24)17-19-11-5-2-6-12-19/h1-14H,15-17,27H2,(H,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.257 kcal/mol

Physical Properties
Molecular Weight: 421.504 g/mol	logS: -6.32195	SlogP: 4.45387	Reactive groups: 0

Topological Properties
Globularity: 0.0790226	Sterimol/B1: 4.19396	Sterimol/B2: 4.64884	Sterimol/B3: 6.82634
Sterimol/B4: 7.59247	Sterimol/L: 17.9454

Surface and Volume Properties
Accessible surface: 736.614	Positive charged surface: 431.191	Negative charged surface: 305.423	Volume: 411.875
Hydrophobic surface: 608.548	Hydrophilic surface: 128.066

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

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Ions/Tautomers related molecules: no related molecules available.