MMsINC Database Search


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MMsINC code: MMs02946106

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O(CCCC)c1ccc(Nc2nc(nc(-n3nccc3)c2)-c2ccccc2)cc1

InChI:

InChI=1/C23H23N5O/c1-2-3-16-29-20-12-10-19(11-13-20)25-21-17-22(28-15-7-14-24-28)27-23(26-21)18-8-5-4-6-9-18/h4-15,17H,2-3,16H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4638 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -6.46473	SlogP: 5.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0200121	Sterimol/B1: 2.74527	Sterimol/B2: 3.69648	Sterimol/B3: 6.36603
Sterimol/B4: 6.39399	Sterimol/L: 20.5144

Surface and Volume Properties
Accessible surface: 701.765	Positive charged surface: 442.684	Negative charged surface: 253.674	Volume: 387.875
Hydrophobic surface: 585.207	Hydrophilic surface: 116.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.