MMsINC Database Search


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MMsINC code: MMs00905908

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCc1cccnc1)c1c2n(nc1)C(C)=C(Cc1ccccc1C)C(=N2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.96 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.18553	SlogP: 4.36259	Reactive groups: 0

Topological Properties
Globularity: 0.066365	Sterimol/B1: 3.7547	Sterimol/B2: 4.18659	Sterimol/B3: 4.66602
Sterimol/B4: 4.88186	Sterimol/L: 20.3112

Surface and Volume Properties
Accessible surface: 677.539	Positive charged surface: 437.575	Negative charged surface: 239.964	Volume: 382.25
Hydrophobic surface: 587.498	Hydrophilic surface: 90.041

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.